4E1RCat 5mg

CAT: 0628-A14301-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A14301-5Size:5 mg

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CAS Number

328998-25-0

Chemical Information

4-[(3E)-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid

CAS Number	328998-25-0
PubChem CID	16195554
IUPAC Name	4-[(3E)-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
Molecular Formula	C28H18N2O6
Molecular Weight	478.5
XLogP	5.3
Topological Polar Surface Area	117
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	36
Formal Charge	0
Complexity	901

SMILES

C1=CC=C(C=C1)C2=C/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])/C(=O)N2C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C28H18N2O6/c31-27-21(16-24-14-15-26(36-24)19-6-12-23(13-7-19)30(34)35)17-25(18-4-2-1-3-5-18)29(27)22-10-8-20(9-11-22)28(32)33/h1-17H,(H,32,33)/b21-16+

InChIKey

BBQRBOIMSKMFFO-LTGZKZEYSA-N

Chemical Structure

2D Structure

CAS: 328998-25-0

CID: 16195554

Formula: C28H18N2O6

MW: 478.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	478.5
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	478.11648630
Monoisotopic Mass	478.11648630
Topological Polar Surface Area	117 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	901
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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