5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid

C16H13ClO4 — CID 174300311

IUPAC5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CC(/C=C/c2ccccc2)=C(Cl)C1
InChIInChI=1S/C16H13ClO4/c17-13-10-16(14(18)19,15(20)21)9-8-12(13)7-6-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19)(H,20,21)/b7-6+
InChIKeyQOEOBBDHAIXZGR-VOTSOKGWSA-N
MW304.73 g/mol
LogP3.31
Rot. Bonds4

About 5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid

5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid (PubChem CID 174300311) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid
PubChem CID174300311
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CC(/C=C/c2ccccc2)=C(Cl)C1
InChIInChI=1S/C16H13ClO4/c17-13-10-16(14(18)19,15(20)21)9-8-12(13)7-6-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19)(H,20,21)/b7-6+
InChIKeyQOEOBBDHAIXZGR-VOTSOKGWSA-N
XLogP3.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetic acid;stilbene
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CID 19754990
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
azane;3-phenylprop-2-enoic acid
CID 66894546
5,5-dichloro-2-(2-phenylethenyl)cyclohexa-1,3-diene
CID 152771326
4-[(Z)-2-phenylethenyl]benzoyl chloride
CID 12836536
CID 70569152
CID 70569152
CID 70567885
CID 70567885
5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 142902806
stilbene;sulfuric acid
CID 67612140
1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine
CID 57353442

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid?
The IUPAC name of 5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid (CID 174300311) is 5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid?
The canonical SMILES for 5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)C=CC(/C=C/c2ccccc2)=C(Cl)C1.
What is the InChIKey of 5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid?
The InChIKey is QOEOBBDHAIXZGR-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13ClO4/c17-13-10-16(14(18)19,15(20)21)9-8-12(13)7-6-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19)(H,20,21)/b7-6+.
What are the key properties of 5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid?
5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid has a molecular weight of 304.73 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 174300311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).