(E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one

C21H20ClNO3 — CID 6227120

IUPAC(E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one
SMILESC=C1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C21H20ClNO3/c1-14-18-13-20(26-3)19(25-2)12-16(18)9-10-23(14)21(24)8-7-15-5-4-6-17(22)11-15/h4-8,11-13H,1,9-10H2,2-3H3/b8-7+
InChIKeyFCDHADIJZBSCTE-BQYQJAHWSA-N
MW369.85 g/mol
LogP4.43
Rot. Bonds4

About (E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one (PubChem CID 6227120) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one
PubChem CID6227120
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name(E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one
SMILESC=C1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C21H20ClNO3/c1-14-18-13-20(26-3)19(25-2)12-16(18)9-10-23(14)21(24)8-7-15-5-4-6-17(22)11-15/h4-8,11-13H,1,9-10H2,2-3H3/b8-7+
InChIKeyFCDHADIJZBSCTE-BQYQJAHWSA-N
XLogP4.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.43
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

1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)propan-1-one
CID 14845147
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 74515015
(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 172907368
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 168891145
1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone
CID 6186038
3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one
CID 4869846
1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762658
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
(6-bromo-2,3-dimethoxyphenyl)-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)methanone
CID 10917323
(E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 26887326

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one (CID 6227120) is (E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one is C=C1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is FCDHADIJZBSCTE-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-14-18-13-20(26-3)19(25-2)12-16(18)9-10-23(14)21(24)8-7-15-5-4-6-17(22)11-15/h4-8,11-13H,1,9-10H2,2-3H3/b8-7+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 369.85 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6227120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).