2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid

C44H27ClN4O9 — CID 159473482

IUPAC2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccccc1C(=O)O.N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)C1=Nc2ccccc2C1
InChIInChI=1S/C22H13ClN2O3.C22H14N2O6/c23-18-7-5-14(10-17(18)22(26)27)21-8-6-16(28-21)9-15(12-24)20-11-13-3-1-2-4-19(13)25-20;23-12-15(20(25)24-18-4-2-1-3-17(18)22(28)29)11-16-9-10-19(30-16)13-5-7-14(8-6-13)21(26)27/h1-10H,11H2,(H,26,27);1-11H,(H,24,25)(H,26,27)(H,28,29)/b15-9+;15-11+
InChIKeyLWBWVCHYSYLWMC-CHYQXHRUSA-N
MW791.17 g/mol
LogP9.42
Rot. Bonds10

About 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid

2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid (PubChem CID 159473482) has the molecular formula C44H27ClN4O9 and a molecular weight of 791.17 g/mol. Its IUPAC name is 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid
PubChem CID159473482
Molecular FormulaC44H27ClN4O9
Molecular Weight791.17 g/mol
Exact Mass790.15
IUPAC Name2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccccc1C(=O)O.N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)C1=Nc2ccccc2C1
InChIInChI=1S/C22H13ClN2O3.C22H14N2O6/c23-18-7-5-14(10-17(18)22(26)27)21-8-6-16(28-21)9-15(12-24)20-11-13-3-1-2-4-19(13)25-20;23-12-15(20(25)24-18-4-2-1-3-17(18)22(28)29)11-16-9-10-19(30-16)13-5-7-14(8-6-13)21(26)27/h1-10H,11H2,(H,26,27);1-11H,(H,24,25)(H,26,27)(H,28,29)/b15-9+;15-11+
InChIKeyLWBWVCHYSYLWMC-CHYQXHRUSA-N
XLogP9.42
TPSA227.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.17
LogP ≤ 59.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 3354345
4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326868
2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046
2-chloro-4-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355016
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863733
4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 93071049
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1356049
2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 126005980
(E)-N-(2-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863503
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]benzoic acid
CID 51667245

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid (CID 159473482) is 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid is N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccccc1C(=O)O.N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)C1=Nc2ccccc2C1.
What is the InChIKey of 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid?
The InChIKey is LWBWVCHYSYLWMC-CHYQXHRUSA-N. The full InChI is InChI=1S/C22H13ClN2O3.C22H14N2O6/c23-18-7-5-14(10-17(18)22(26)27)21-8-6-16(28-21)9-15(12-24)20-11-13-3-1-2-4-19(13)25-20;23-12-15(20(25)24-18-4-2-1-3-17(18)22(28)29)11-16-9-10-19(30-16)13-5-7-14(8-6-13)21(26)27/h1-10H,11H2,(H,26,27);1-11H,(H,24,25)(H,26,27)(H,28,29)/b15-9+;15-11+.
What are the key properties of 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid?
2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid has a molecular weight of 791.17 g/mol, XLogP of 9.42, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 159473482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).