(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one

C17H15ClO4 — CID 168891145

IUPAC(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C17H15ClO4/c1-21-16-9-13(15(20)10-17(16)22-2)14(19)7-6-11-4-3-5-12(18)8-11/h3-10,20H,1-2H3/b7-6+
InChIKeyMUQSQBJYCNFBKS-VOTSOKGWSA-N
MW318.76 g/mol
LogP3.96
Rot. Bonds5

About (E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 168891145) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID168891145
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C17H15ClO4/c1-21-16-9-13(15(20)10-17(16)22-2)14(19)7-6-11-4-3-5-12(18)8-11/h3-10,20H,1-2H3/b7-6+
InChIKeyMUQSQBJYCNFBKS-VOTSOKGWSA-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

methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 166154993
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
1-(5-bromo-2-hydroxyphenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 67174273
(E)-3-(3-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359479
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
3-(3-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 71821318
(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 44578090
1-(4-chloro-2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 174535088
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one (CID 168891145) is (E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one is COc1cc(O)c(C(=O)/C=C/c2cccc(Cl)c2)cc1OC.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MUQSQBJYCNFBKS-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-21-16-9-13(15(20)10-17(16)22-2)14(19)7-6-11-4-3-5-12(18)8-11/h3-10,20H,1-2H3/b7-6+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-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 (E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 168891145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).