3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one

C17H15ClO4 — CID 3938424

IUPAC3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)C=Cc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H15ClO4/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,20H,1-2H3
InChIKeyQCTNLFAZPZODLQ-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.96
Rot. Bonds5

About 3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one

3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 3938424) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
PubChem CID3938424
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)C=Cc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H15ClO4/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,20H,1-2H3
InChIKeyQCTNLFAZPZODLQ-UHFFFAOYSA-N
XLogP3.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 6440299
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 174844694
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 162624424
CID 174140193
CID 174140193
1-(2-hydroxy-6-methoxy-4-methylsulfanylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 70481141
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one (CID 3938424) is 3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one is COc1cc(O)c(C(=O)C=Cc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QCTNLFAZPZODLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,20H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one?
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 318.76 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3938424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).