4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one

C23H26ClNO3 — CID 118468192

IUPAC4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
SMILESCOc1ccc(Cc2cc3c(c(Cl)c2C)CN([C@H]2CCCC[C@@H]2O)C3=O)cc1
InChIInChI=1S/C23H26ClNO3/c1-14-16(11-15-7-9-17(28-2)10-8-15)12-18-19(22(14)24)13-25(23(18)27)20-5-3-4-6-21(20)26/h7-10,12,20-21,26H,3-6,11,13H2,1-2H3/t20-,21-/m0/s1
InChIKeyYDFDIANKIJSZMQ-SFTDATJTSA-N
MW399.92 g/mol
LogP4.51
Rot. Bonds4

About 4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one

4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one (PubChem CID 118468192) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
PubChem CID118468192
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
SMILESCOc1ccc(Cc2cc3c(c(Cl)c2C)CN([C@H]2CCCC[C@@H]2O)C3=O)cc1
InChIInChI=1S/C23H26ClNO3/c1-14-16(11-15-7-9-17(28-2)10-8-15)12-18-19(22(14)24)13-25(23(18)27)20-5-3-4-6-21(20)26/h7-10,12,20-21,26H,3-6,11,13H2,1-2H3/t20-,21-/m0/s1
InChIKeyYDFDIANKIJSZMQ-SFTDATJTSA-N
XLogP4.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one?
The IUPAC name of 4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one (CID 118468192) is 4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one is COc1ccc(Cc2cc3c(c(Cl)c2C)CN([C@H]2CCCC[C@@H]2O)C3=O)cc1.
What is the InChIKey of 4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one?
The InChIKey is YDFDIANKIJSZMQ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-14-16(11-15-7-9-17(28-2)10-8-15)12-18-19(22(14)24)13-25(23(18)27)20-5-3-4-6-21(20)26/h7-10,12,20-21,26H,3-6,11,13H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of 4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one?
4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one has a molecular weight of 399.92 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one is sourced from PubChem (CID 118468192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).