(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate

C17H16O2 — CID 19177201

IUPAC(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)Oc2ccccc2C)cc1
InChIInChI=1S/C17H16O2/c1-13-7-9-15(10-8-13)11-12-17(18)19-16-6-4-3-5-14(16)2/h3-12H,1-2H3/b12-11+
InChIKeyVPXFJWCCLHLVPZ-VAWYXSNFSA-N
MW252.31 g/mol
LogP3.92
Rot. Bonds3

About (2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate

(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 19177201) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID19177201
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)Oc2ccccc2C)cc1
InChIInChI=1S/C17H16O2/c1-13-7-9-15(10-8-13)11-12-17(18)19-16-6-4-3-5-14(16)2/h3-12H,1-2H3/b12-11+
InChIKeyVPXFJWCCLHLVPZ-VAWYXSNFSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731126
(2-propan-2-ylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 917922
(2-cyclopropylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 153354225
(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232920
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
(2-methylphenyl) 3-methoxyprop-2-enoate
CID 57171911
(2-methylphenyl) 3-thiophen-2-ylprop-2-enoate
CID 3428399
(2,3,4,5,6-pentafluorophenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 87281040
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate (CID 19177201) is (2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)Oc2ccccc2C)cc1.
What is the InChIKey of (2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is VPXFJWCCLHLVPZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H16O2/c1-13-7-9-15(10-8-13)11-12-17(18)19-16-6-4-3-5-14(16)2/h3-12H,1-2H3/b12-11+.
What are the key properties of (2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate?
(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 19177201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).