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CX08005

CAT: 0127-BUP02856-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02856-06Size:500 mg
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CAS Number
1256341-22-6
Synonyms
2-[ (2-tetradecoxyphenyl) carbamoyl]benzoic acid
Purity
=98%
Smiles
N(C(=O)C1=C(C(O)=O)C=CC=C1)C2=C(OCCCCCCCCCCCCCC)C=CC=C2

Chemical Information

2-[(2-Tetradecoxyphenyl)carbamoyl]benzoic acid
CAS Number1256341-22-6
PubChem CID51001376
IUPAC Name2-[(2-tetradecoxyphenyl)carbamoyl]benzoic acid
Molecular FormulaC28H39NO4
Molecular Weight453.6
XLogP8.9
Topological Polar Surface Area75.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count17
Heavy Atom Count33
Formal Charge0
Complexity538
SMILES
CCCCCCCCCCCCCCOC1=CC=CC=C1NC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C28H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-33-26-21-16-15-20-25(26)29-27(30)23-18-13-14-19-24(23)28(31)32/h13-16,18-21H,2-12,17,22H2,1H3,(H,29,30)(H,31,32)
InChIKey
WOEDXTWDPRNPMZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[(2-Tetradecoxyphenyl)carbamoyl]benzoic acid
CAS: 1256341-22-6
CID: 51001376
Formula: C28H39NO4
MW: 453.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.6
XLogP38.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count17
Exact Mass453.28790873
Monoisotopic Mass453.28790873
Topological Polar Surface Area75.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity538
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
563748CX08005

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