3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one

C18H17ClO3 — CID 4230109

IUPAC3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(C)c(C(=O)C=Cc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H17ClO3/c1-12-10-17(21-2)18(22-3)11-15(12)16(20)9-6-13-4-7-14(19)8-5-13/h4-11H,1-3H3
InChIKeyIWOQAYQIFZMZFK-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.56
Rot. Bonds5

About 3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one

3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one (PubChem CID 4230109) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
PubChem CID4230109
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(C)c(C(=O)C=Cc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H17ClO3/c1-12-10-17(21-2)18(22-3)11-15(12)16(20)9-6-13-4-7-14(19)8-5-13/h4-11H,1-3H3
InChIKeyIWOQAYQIFZMZFK-UHFFFAOYSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid
CID 87118213
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonamide
CID 171919657
[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate
CID 2919124
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125059
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858
3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 2897593

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one (CID 4230109) is 3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one is COc1cc(C)c(C(=O)C=Cc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one?
The InChIKey is IWOQAYQIFZMZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-12-10-17(21-2)18(22-3)11-15(12)16(20)9-6-13-4-7-14(19)8-5-13/h4-11H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one?
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one has a molecular weight of 316.78 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 4230109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).