2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid

C16H12O4 — CID 170872362

IUPAC2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H12O4/c17-15(18)10-7-11-5-8-12(9-6-11)13-3-1-2-4-14(13)16(19)20/h1-10H,(H,17,18)(H,19,20)/b10-7+
InChIKeyRBLYZZRQIBSNBL-JXMROGBWSA-N
MW268.27 g/mol
LogP3.15
Rot. Bonds4

About 2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid

2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid (PubChem CID 170872362) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid
PubChem CID170872362
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H12O4/c17-15(18)10-7-11-5-8-12(9-6-11)13-3-1-2-4-14(13)16(19)20/h1-10H,(H,17,18)(H,19,20)/b10-7+
InChIKeyRBLYZZRQIBSNBL-JXMROGBWSA-N
XLogP3.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid (CID 170872362) is 2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid is O=C(O)/C=C/c1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid?
The InChIKey is RBLYZZRQIBSNBL-JXMROGBWSA-N. The full InChI is InChI=1S/C16H12O4/c17-15(18)10-7-11-5-8-12(9-6-11)13-3-1-2-4-14(13)16(19)20/h1-10H,(H,17,18)(H,19,20)/b10-7+.
What are the key properties of 2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid?
2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-carboxyethenyl]phenyl]benzoic acid is sourced from PubChem (CID 170872362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).