4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid

C16H11ClO4 — CID 83955767

IUPAC4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
SMILESO=C(O)/C(=C\c1ccc(C(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClO4/c17-13-7-5-11(6-8-13)14(16(20)21)9-10-1-3-12(4-2-10)15(18)19/h1-9H,(H,18,19)(H,20,21)/b14-9-
InChIKeyQHJUVZJPMASEEA-ZROIWOOFSA-N
MW302.71 g/mol
LogP3.66
Rot. Bonds4

About 4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid

4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid (PubChem CID 83955767) has the molecular formula C16H11ClO4 and a molecular weight of 302.71 g/mol. Its IUPAC name is 4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
PubChem CID83955767
Molecular FormulaC16H11ClO4
Molecular Weight302.71 g/mol
Exact Mass302.03
IUPAC Name4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
SMILESO=C(O)/C(=C\c1ccc(C(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClO4/c17-13-7-5-11(6-8-13)14(16(20)21)9-10-1-3-12(4-2-10)15(18)19/h1-9H,(H,18,19)(H,20,21)/b14-9-
InChIKeyQHJUVZJPMASEEA-ZROIWOOFSA-N
XLogP3.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 54006809
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
4-chloro(13C)benzoic acid
CID 66995527
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195
3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
CID 1421836
2-(4-chlorophenyl)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5053670
4-chlorobenzoic acid;fluoromethane
CID 174932068
(Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83954326

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid (CID 83955767) is 4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid is O=C(O)/C(=C\c1ccc(C(=O)O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid?
The InChIKey is QHJUVZJPMASEEA-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H11ClO4/c17-13-7-5-11(6-8-13)14(16(20)21)9-10-1-3-12(4-2-10)15(18)19/h1-9H,(H,18,19)(H,20,21)/b14-9-.
What are the key properties of 4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid?
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid has a molecular weight of 302.71 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 83955767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).