(E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

C16H13ClO2 — CID 5354554

IUPAC(E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C16H13ClO2/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11H,1H3/b11-8+
InChIKeyDGBWMHMJGJSEOH-DHZHZOJOSA-N
MW272.73 g/mol
LogP4.24
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 5354554) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID5354554
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name(E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C16H13ClO2/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11H,1H3/b11-8+
InChIKeyDGBWMHMJGJSEOH-DHZHZOJOSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 54.24
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)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 5354554) is (E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DGBWMHMJGJSEOH-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H13ClO2/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11H,1H3/b11-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 272.73 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5354554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).