(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C16H12Cl2O3 — CID 46859145

IUPAC(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/C16H12Cl2O3/c1-21-15-4-2-3-10(16(15)20)5-8-14(19)12-7-6-11(17)9-13(12)18/h2-9,20H,1H3/b8-5+
InChIKeyQHDWXDBCWOXHSO-VMPITWQZSA-N
MW323.18 g/mol
LogP4.60
Rot. Bonds4

About (E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one

(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 46859145) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is (E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID46859145
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/C16H12Cl2O3/c1-21-15-4-2-3-10(16(15)20)5-8-14(19)12-7-6-11(17)9-13(12)18/h2-9,20H,1H3/b8-5+
InChIKeyQHDWXDBCWOXHSO-VMPITWQZSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54371850
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 3633437
3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 175184467
(E)-1-(2-aminophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 51058949
(E)-1-(2,4-dichlorophenyl)-3-(2-methoxyanilino)prop-2-en-1-one
CID 126182433
(E)-1-(2,4-dichlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 19562946
1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4774258
(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44791583
(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19564756
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3958807
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 46859145) is (E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)c1O.
What is the InChIKey of (E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QHDWXDBCWOXHSO-VMPITWQZSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c1-21-15-4-2-3-10(16(15)20)5-8-14(19)12-7-6-11(17)9-13(12)18/h2-9,20H,1H3/b8-5+.
What are the key properties of (E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 323.18 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46859145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).