3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid

C16H14O3 — CID 155479639

IUPAC3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid
SMILESCc1cc(O)ccc1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C16H14O3/c1-11-9-15(17)8-7-13(11)6-5-12-3-2-4-14(10-12)16(18)19/h2-10,17H,1H3,(H,18,19)/b6-5+
InChIKeyPZRKGYTTXMQINL-AATRIKPKSA-N
MW254.28 g/mol
LogP3.57
Rot. Bonds3

About 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid

3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid (PubChem CID 155479639) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid
PubChem CID155479639
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid
SMILESCc1cc(O)ccc1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C16H14O3/c1-11-9-15(17)8-7-13(11)6-5-12-3-2-4-14(10-12)16(18)19/h2-10,17H,1H3,(H,18,19)/b6-5+
InChIKeyPZRKGYTTXMQINL-AATRIKPKSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzonitrile
CID 155479657
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
3-(2-methylprop-1-enyl)benzoic acid
CID 144799452
3-(2-bromoethenyl)benzoic acid
CID 151248021
3-(2-methoxyethenyl)benzoic acid
CID 70467435
3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid
CID 70566086
3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid
CID 73456144
3-[2-(4-hydroxy-2-methylphenyl)acetyl]benzoic acid
CID 157107124
3-formylbenzoic acid;methanol
CID 142242456
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
CID 66671873
CID 66671873
CID 174830791
CID 174830791

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid (CID 155479639) is 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid is Cc1cc(O)ccc1/C=C/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid?
The InChIKey is PZRKGYTTXMQINL-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14O3/c1-11-9-15(17)8-7-13(11)6-5-12-3-2-4-14(10-12)16(18)19/h2-10,17H,1H3,(H,18,19)/b6-5+.
What are the key properties of 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid?
3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid has a molecular weight of 254.28 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 155479639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).