3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride

C18H14Cl2O3 — CID 70634731

IUPAC3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1cccc2cc(C(=O)C=Cc3ccc(Cl)cc3)oc12.Cl
InChIInChI=1S/C18H13ClO3.ClH/c1-21-16-4-2-3-13-11-17(22-18(13)16)15(20)10-7-12-5-8-14(19)9-6-12;/h2-11H,1H3;1H
InChIKeyIZVXCVQJVRUSSG-UHFFFAOYSA-N
MW349.21 g/mol
LogP5.41
Rot. Bonds4

About 3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride

3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride (PubChem CID 70634731) has the molecular formula C18H14Cl2O3 and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride
PubChem CID70634731
Molecular FormulaC18H14Cl2O3
Molecular Weight349.21 g/mol
Exact Mass348.03
IUPAC Name3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1cccc2cc(C(=O)C=Cc3ccc(Cl)cc3)oc12.Cl
InChIInChI=1S/C18H13ClO3.ClH/c1-21-16-4-2-3-13-11-17(22-18(13)16)15(20)10-7-12-5-8-14(19)9-6-12;/h2-11H,1H3;1H
InChIKeyIZVXCVQJVRUSSG-UHFFFAOYSA-N
XLogP5.41
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.21
LogP ≤ 55.41
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

(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-phenylprop-2-en-1-one
CID 8830594
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 8830605
(2,4-dichlorophenyl)-(7-methoxy-1-benzofuran-2-yl)methanone
CID 1480056
7-methoxy-N-methyl-1-benzofuran-2-carboxamide
CID 53281820
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
1-(1-benzofuran-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4041105
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 90594882
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
4-[(E)-3-(7-ethoxy-1-benzofuran-2-yl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8830775
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride (CID 70634731) is 3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride is COc1cccc2cc(C(=O)C=Cc3ccc(Cl)cc3)oc12.Cl.
What is the InChIKey of 3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride?
The InChIKey is IZVXCVQJVRUSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO3.ClH/c1-21-16-4-2-3-13-11-17(22-18(13)16)15(20)10-7-12-5-8-14(19)9-6-12;/h2-11H,1H3;1H.
What are the key properties of 3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride?
3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 349.21 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 70634731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).