(E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

C21H22ClNO3 — CID 26887326

IUPAC(E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(C)c(Cl)c1)CC2
InChIInChI=1S/C21H22ClNO3/c1-14-4-5-15(10-18(14)22)6-7-21(24)23-9-8-16-11-19(25-2)20(26-3)12-17(16)13-23/h4-7,10-12H,8-9,13H2,1-3H3/b7-6+
InChIKeyZBWSAFJPQYECGS-VOTSOKGWSA-N
MW371.86 g/mol
LogP4.26
Rot. Bonds4

About (E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

(E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 26887326) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID26887326
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(C)c(Cl)c1)CC2
InChIInChI=1S/C21H22ClNO3/c1-14-4-5-15(10-18(14)22)6-7-21(24)23-9-8-16-11-19(25-2)20(26-3)12-17(16)13-23/h4-7,10-12H,8-9,13H2,1-3H3/b7-6+
InChIKeyZBWSAFJPQYECGS-VOTSOKGWSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.26
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-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 74515015
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
CID 19974435
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9335253
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 26887267
(E)-3-[2-(difluoromethoxy)phenyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 46428291
3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4896529
5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 38447022
5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide
CID 175821655
4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide
CID 175338873
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 2466832
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 26887326) is (E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(C)c(Cl)c1)CC2.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is ZBWSAFJPQYECGS-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-14-4-5-15(10-18(14)22)6-7-21(24)23-9-8-16-11-19(25-2)20(26-3)12-17(16)13-23/h4-7,10-12H,8-9,13H2,1-3H3/b7-6+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
(E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 371.86 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 26887326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).