4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid

C17H11NO4 — CID 6256221

IUPAC4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11NO4/c18-10-15(12-5-7-14(8-6-12)17(21)22)9-11-1-3-13(4-2-11)16(19)20/h1-9H,(H,19,20)(H,21,22)/b15-9+
InChIKeyLPUPEZMAZAMZOV-OQLLNIDSSA-N
MW293.28 g/mol
LogP3.15
Rot. Bonds4

About 4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid

4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid (PubChem CID 6256221) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
PubChem CID6256221
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11NO4/c18-10-15(12-5-7-14(8-6-12)17(21)22)9-11-1-3-13(4-2-11)16(19)20/h1-9H,(H,19,20)(H,21,22)/b15-9+
InChIKeyLPUPEZMAZAMZOV-OQLLNIDSSA-N
XLogP3.15
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
CID 102527853
(Z)-2-[4-[(Z)-1-cyano-2-(4-phenylphenyl)ethenyl]phenyl]-3-(4-phenylphenyl)prop-2-enenitrile
CID 59189377
(Z)-2,3-bis[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 122394128
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(E)-2-phenyl-3-(4-phenylphenyl)prop-2-enenitrile
CID 6450896
4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid
CID 2243011
4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
CID 2980202
(Z)-3-(4-aminophenyl)-2-(4-hydroxyphenyl)prop-2-enenitrile
CID 18988732
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid
CID 92939823

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid (CID 6256221) is 4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid is N#C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid?
The InChIKey is LPUPEZMAZAMZOV-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H11NO4/c18-10-15(12-5-7-14(8-6-12)17(21)22)9-11-1-3-13(4-2-11)16(19)20/h1-9H,(H,19,20)(H,21,22)/b15-9+.
What are the key properties of 4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid?
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid has a molecular weight of 293.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid is sourced from PubChem (CID 6256221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).