(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one

C17H16ClNO2 — CID 41121391

IUPAC(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
SMILESCO[C@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-21-17-15-5-3-2-4-14(15)16(20)19(17)11-10-12-6-8-13(18)9-7-12/h2-9,17H,10-11H2,1H3/t17-/m0/s1
InChIKeyJAWBIEMUJUUWJK-KRWDZBQOSA-N
MW301.77 g/mol
LogP3.68
Rot. Bonds4

About (3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one

(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one (PubChem CID 41121391) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is (3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
PubChem CID41121391
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
SMILESCO[C@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-21-17-15-5-3-2-4-14(15)16(20)19(17)11-10-12-6-8-13(18)9-7-12/h2-9,17H,10-11H2,1H3/t17-/m0/s1
InChIKeyJAWBIEMUJUUWJK-KRWDZBQOSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
(3R)-3-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28648875
(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41235791
3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-methoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10818793
(3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 41168726
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41168856
methyl 3-[[2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate
CID 25246730
methyl (3S)-3-[[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-1H-isoindol-1-yl]amino]-3-(3-fluorophenyl)propanoate
CID 28698729
2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
CID 15996201
(3R)-3-methoxy-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 28685732

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one?
The IUPAC name of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one (CID 41121391) is (3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one is CO[C@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one?
The InChIKey is JAWBIEMUJUUWJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-21-17-15-5-3-2-4-14(15)16(20)19(17)11-10-12-6-8-13(18)9-7-12/h2-9,17H,10-11H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one?
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one has a molecular weight of 301.77 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 41121391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).