3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid

C27H25ClN2O3 — CID 67313895

IUPAC3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N2Cc3ccc(-c4ccc(Nc5ccc(Cl)cc5)cc4)cc3C2=O)C1
InChIInChI=1S/C27H25ClN2O3/c28-21-8-12-23(13-9-21)29-22-10-6-17(7-11-22)18-4-5-20-16-30(26(31)25(20)15-18)24-3-1-2-19(14-24)27(32)33/h4-13,15,19,24,29H,1-3,14,16H2,(H,32,33)
InChIKeyMXNBQBVNQAPZOR-UHFFFAOYSA-N
MW460.96 g/mol
LogP6.35
Rot. Bonds5

About 3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid

3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 67313895) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID67313895
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N2Cc3ccc(-c4ccc(Nc5ccc(Cl)cc5)cc4)cc3C2=O)C1
InChIInChI=1S/C27H25ClN2O3/c28-21-8-12-23(13-9-21)29-22-10-6-17(7-11-22)18-4-5-20-16-30(26(31)25(20)15-18)24-3-1-2-19(14-24)27(32)33/h4-13,15,19,24,29H,1-3,14,16H2,(H,32,33)
InChIKeyMXNBQBVNQAPZOR-UHFFFAOYSA-N
XLogP6.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid (CID 67313895) is 3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(N2Cc3ccc(-c4ccc(Nc5ccc(Cl)cc5)cc4)cc3C2=O)C1.
What is the InChIKey of 3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MXNBQBVNQAPZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c28-21-8-12-23(13-9-21)29-22-10-6-17(7-11-22)18-4-5-20-16-30(26(31)25(20)15-18)24-3-1-2-19(14-24)27(32)33/h4-13,15,19,24,29H,1-3,14,16H2,(H,32,33).
What are the key properties of 3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 460.96 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67313895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).