2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C18H18ClNO2 — CID 154727161

IUPAC2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1
InChIInChI=1S/C18H18ClNO2/c1-22-15-7-4-6-13(9-15)17-12-20(18(21)10-19)11-14-5-2-3-8-16(14)17/h2-9,17H,10-12H2,1H3/t17-/m0/s1
InChIKeyFOIXOVNFRCIXQV-KRWDZBQOSA-N
MW315.80 g/mol
LogP3.41
Rot. Bonds3

About 2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 154727161) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID154727161
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1
InChIInChI=1S/C18H18ClNO2/c1-22-15-7-4-6-13(9-15)17-12-20(18(21)10-19)11-14-5-2-3-8-16(14)17/h2-9,17H,10-12H2,1H3/t17-/m0/s1
InChIKeyFOIXOVNFRCIXQV-KRWDZBQOSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96582197
2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717
1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140645
1-[(4R)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140628
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-(4-methoxyphenyl)-1-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750590
1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
4-(3-hydroxyphenyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 24901544
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
(2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198355

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 154727161) is 2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1.
What is the InChIKey of 2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is FOIXOVNFRCIXQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-22-15-7-4-6-13(9-15)17-12-20(18(21)10-19)11-14-5-2-3-8-16(14)17/h2-9,17H,10-12H2,1H3/t17-/m0/s1.
What are the key properties of 2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 315.80 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 154727161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).