(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid

C16H14O2 — CID 87253241

IUPAC(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
SMILESCc1cccc(-c2cccc(/C=C/C(=O)O)c2)c1
InChIInChI=1S/C16H14O2/c1-12-4-2-6-14(10-12)15-7-3-5-13(11-15)8-9-16(17)18/h2-11H,1H3,(H,17,18)/b9-8+
InChIKeyJUBPQHRQEZSWCC-CMDGGOBGSA-N
MW238.29 g/mol
LogP3.76
Rot. Bonds3

About (E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid

(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid (PubChem CID 87253241) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
PubChem CID87253241
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
SMILESCc1cccc(-c2cccc(/C=C/C(=O)O)c2)c1
InChIInChI=1S/C16H14O2/c1-12-4-2-6-14(10-12)15-7-3-5-13(11-15)8-9-16(17)18/h2-11H,1H3,(H,17,18)/b9-8+
InChIKeyJUBPQHRQEZSWCC-CMDGGOBGSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
(E)-3-(6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 116866093
(E)-N-hydroxy-3-[3-(4-hydroxyphenyl)phenyl]prop-2-enamide;(E)-3-[3-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 159561023
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
acetic acid;azane;1,3-xylene
CID 21426934
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 16768784
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid (CID 87253241) is (E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid is Cc1cccc(-c2cccc(/C=C/C(=O)O)c2)c1.
What is the InChIKey of (E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid?
The InChIKey is JUBPQHRQEZSWCC-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14O2/c1-12-4-2-6-14(10-12)15-7-3-5-13(11-15)8-9-16(17)18/h2-11H,1H3,(H,17,18)/b9-8+.
What are the key properties of (E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid has a molecular weight of 238.29 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 87253241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).