4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid

C24H25Cl2NO4 — CID 66621745

IUPAC4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(O)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C24H25Cl2NO4/c25-21-12-17(14-1-3-15(4-2-14)24(30)31)13-22(26)20(21)11-16-9-10-27(23(16)29)18-5-7-19(28)8-6-18/h1-4,12-13,16,18-19,28H,5-11H2,(H,30,31)/t16-,18?,19?/m0/s1
InChIKeyRLFMDYFOVQVDDR-IVMQYODDSA-N
MW462.37 g/mol
LogP5.05
Rot. Bonds5

About 4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid

4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid (PubChem CID 66621745) has the molecular formula C24H25Cl2NO4 and a molecular weight of 462.37 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
PubChem CID66621745
Molecular FormulaC24H25Cl2NO4
Molecular Weight462.37 g/mol
Exact Mass461.12
IUPAC Name4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(O)CC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C24H25Cl2NO4/c25-21-12-17(14-1-3-15(4-2-14)24(30)31)13-22(26)20(21)11-16-9-10-27(23(16)29)18-5-7-19(28)8-6-18/h1-4,12-13,16,18-19,28H,5-11H2,(H,30,31)/t16-,18?,19?/m0/s1
InChIKeyRLFMDYFOVQVDDR-IVMQYODDSA-N
XLogP5.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid (CID 66621745) is 4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(O)CC4)C3=O)c(Cl)c2)cc1.
What is the InChIKey of 4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is RLFMDYFOVQVDDR-IVMQYODDSA-N. The full InChI is InChI=1S/C24H25Cl2NO4/c25-21-12-17(14-1-3-15(4-2-14)24(30)31)13-22(26)20(21)11-16-9-10-27(23(16)29)18-5-7-19(28)8-6-18/h1-4,12-13,16,18-19,28H,5-11H2,(H,30,31)/t16-,18?,19?/m0/s1.
What are the key properties of 4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid?
4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 462.37 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66621745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).