1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride

C18H13Cl3O2 — CID 70634224

IUPAC1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride
SMILESCc1oc(C(=O)C=Cc2ccc(Cl)cc2)c2ccc(Cl)cc12.Cl
InChIInChI=1S/C18H12Cl2O2.ClH/c1-11-16-10-14(20)7-8-15(16)18(22-11)17(21)9-4-12-2-5-13(19)6-3-12;/h2-10H,1H3;1H
InChIKeyZCSYSNKKBOWYBP-UHFFFAOYSA-N
MW367.66 g/mol
LogP6.37
Rot. Bonds3

About 1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride

1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride (PubChem CID 70634224) has the molecular formula C18H13Cl3O2 and a molecular weight of 367.66 g/mol. Its IUPAC name is 1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride
PubChem CID70634224
Molecular FormulaC18H13Cl3O2
Molecular Weight367.66 g/mol
Exact Mass366.00
IUPAC Name1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride
SMILESCc1oc(C(=O)C=Cc2ccc(Cl)cc2)c2ccc(Cl)cc12.Cl
InChIInChI=1S/C18H12Cl2O2.ClH/c1-11-16-10-14(20)7-8-15(16)18(22-11)17(21)9-4-12-2-5-13(19)6-3-12;/h2-10H,1H3;1H
InChIKeyZCSYSNKKBOWYBP-UHFFFAOYSA-N
XLogP6.37
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.66
LogP ≤ 56.37
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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Related Compounds

(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858
6-chloro-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-methyl-1H-quinolin-4-one
CID 5376224
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
CID 6266245
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 11501219
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 78574904

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride (CID 70634224) is 1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride is Cc1oc(C(=O)C=Cc2ccc(Cl)cc2)c2ccc(Cl)cc12.Cl.
What is the InChIKey of 1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is ZCSYSNKKBOWYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O2.ClH/c1-11-16-10-14(20)7-8-15(16)18(22-11)17(21)9-4-12-2-5-13(19)6-3-12;/h2-10H,1H3;1H.
What are the key properties of 1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride?
1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 367.66 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methyl-2-benzofuran-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 70634224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).