(E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

C23H20O2 — CID 5346253

IUPAC(E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H20O2/c1-18-7-12-21(13-8-18)23(24)16-11-19-9-14-22(15-10-19)25-17-20-5-3-2-4-6-20/h2-16H,17H2,1H3/b16-11+
InChIKeyNRODJPGJMUQZBB-LFIBNONCSA-N
MW328.41 g/mol
LogP5.47
Rot. Bonds6

About (E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 5346253) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID5346253
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name(E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H20O2/c1-18-7-12-21(13-8-18)23(24)16-11-19-9-14-22(15-10-19)25-17-20-5-3-2-4-6-20/h2-16H,17H2,1H3/b16-11+
InChIKeyNRODJPGJMUQZBB-LFIBNONCSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.47
H-Bond Donors ≤ 50
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 (E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 5346253) is (E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is NRODJPGJMUQZBB-LFIBNONCSA-N. The full InChI is InChI=1S/C23H20O2/c1-18-7-12-21(13-8-18)23(24)16-11-19-9-14-22(15-10-19)25-17-20-5-3-2-4-6-20/h2-16H,17H2,1H3/b16-11+.
What are the key properties of (E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 328.41 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5346253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).