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

C28H27ClN2O3 — CID 67313278

IUPACmethyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(N2Cc3ccc(-c4ccc(Nc5cccc(Cl)c5)cc4)cc3C2=O)C1
InChIInChI=1S/C28H27ClN2O3/c1-34-28(33)20-4-2-7-25(14-20)31-17-21-9-8-19(15-26(21)27(31)32)18-10-12-23(13-11-18)30-24-6-3-5-22(29)16-24/h3,5-6,8-13,15-16,20,25,30H,2,4,7,14,17H2,1H3
InChIKeySKYAIHZLBWKTGF-UHFFFAOYSA-N
MW474.99 g/mol
LogP6.44
Rot. Bonds5

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

methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate (PubChem CID 67313278) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate
PubChem CID67313278
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Namemethyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(N2Cc3ccc(-c4ccc(Nc5cccc(Cl)c5)cc4)cc3C2=O)C1
InChIInChI=1S/C28H27ClN2O3/c1-34-28(33)20-4-2-7-25(14-20)31-17-21-9-8-19(15-26(21)27(31)32)18-10-12-23(13-11-18)30-24-6-3-5-22(29)16-24/h3,5-6,8-13,15-16,20,25,30H,2,4,7,14,17H2,1H3
InChIKeySKYAIHZLBWKTGF-UHFFFAOYSA-N
XLogP6.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate (CID 67313278) is methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(N2Cc3ccc(-c4ccc(Nc5cccc(Cl)c5)cc4)cc3C2=O)C1.
What is the InChIKey of methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is SKYAIHZLBWKTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3/c1-34-28(33)20-4-2-7-25(14-20)31-17-21-9-8-19(15-26(21)27(31)32)18-10-12-23(13-11-18)30-24-6-3-5-22(29)16-24/h3,5-6,8-13,15-16,20,25,30H,2,4,7,14,17H2,1H3.
What are the key properties of methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate?
methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[4-(3-chloroanilino)phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67313278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).