EG1

CAT: 0127-BUP12361-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12361-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

693241-54-2

Purity

=95%

Smiles

COc1ccccc1C(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O

Chemical Information

2-[[4-[(2-methoxybenzoyl)amino]benzoyl]amino]benzoic Acid

CAS Number	693241-54-2
PubChem CID	2193203
IUPAC Name	2-[[4-[(2-methoxybenzoyl)amino]benzoyl]amino]benzoic acid
Molecular Formula	C22H18N2O5
Molecular Weight	390.4
XLogP	3.6
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	29
Formal Charge	0
Complexity	588

SMILES

COC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C22H18N2O5/c1-29-19-9-5-3-7-17(19)21(26)23-15-12-10-14(11-13-15)20(25)24-18-8-4-2-6-16(18)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)

InChIKey

GYZZRJRJYVMXNS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 693241-54-2

CID: 2193203

Formula: C22H18N2O5

MW: 390.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	390.4
XLogP3	3.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	390.12157168
Monoisotopic Mass	390.12157168
Topological Polar Surface Area	105 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	588
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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