1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone

C18H18ClNO2 — CID 154760471

IUPAC1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CN(C[C@@H](O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C18H18ClNO2/c1-12(21)14-2-3-15-9-20(10-16(15)8-14)11-18(22)13-4-6-17(19)7-5-13/h2-8,18,22H,9-11H2,1H3/t18-/m1/s1
InChIKeyIZZFNKXMGOIQTA-GOSISDBHSA-N
MW315.80 g/mol
LogP3.59
Rot. Bonds4

About 1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone

1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone (PubChem CID 154760471) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone
PubChem CID154760471
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CN(C[C@@H](O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C18H18ClNO2/c1-12(21)14-2-3-15-9-20(10-16(15)8-14)11-18(22)13-4-6-17(19)7-5-13/h2-8,18,22H,9-11H2,1H3/t18-/m1/s1
InChIKeyIZZFNKXMGOIQTA-GOSISDBHSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 82164001
5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
CID 82164020
1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
CID 82163868
1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 82164019
1-[3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-fluorophenyl]ethanone
CID 110453023
(1S)-1-(4-chlorophenyl)-2-(4-propylpiperazin-1-yl)ethanol
CID 95299218
6-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 111469786
1-(4-chlorophenyl)ethanol;1-(4-chlorophenyl)ethanone
CID 159128933
(4-chlorophenyl)-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methanone
CID 110902032
ethyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 11066955
1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
4-acetyl-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzenesulfonamide
CID 110663555

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone?
The IUPAC name of 1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone (CID 154760471) is 1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone is CC(=O)c1ccc2c(c1)CN(C[C@@H](O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone?
The InChIKey is IZZFNKXMGOIQTA-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-12(21)14-2-3-15-9-20(10-16(15)8-14)11-18(22)13-4-6-17(19)7-5-13/h2-8,18,22H,9-11H2,1H3/t18-/m1/s1.
What are the key properties of 1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone?
1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone has a molecular weight of 315.80 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,3-dihydroisoindol-5-yl]ethanone is sourced from PubChem (CID 154760471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).