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

C17H16O3 — CID 797569

IUPAC(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C17H16O3/c1-13-3-8-16(9-4-13)20-17(18)12-7-14-5-10-15(19-2)11-6-14/h3-12H,1-2H3/b12-7+
InChIKeyZTVZBCXHBKIPIG-KPKJPENVSA-N
MW268.31 g/mol
LogP3.62
Rot. Bonds4

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

(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 797569) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID797569
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C17H16O3/c1-13-3-8-16(9-4-13)20-17(18)12-7-14-5-10-15(19-2)11-6-14/h3-12H,1-2H3/b12-7+
InChIKeyZTVZBCXHBKIPIG-KPKJPENVSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 797569) is (4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is ZTVZBCXHBKIPIG-KPKJPENVSA-N. The full InChI is InChI=1S/C17H16O3/c1-13-3-8-16(9-4-13)20-17(18)12-7-14-5-10-15(19-2)11-6-14/h3-12H,1-2H3/b12-7+.
What are the key properties of (4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 797569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).