1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C32H32ClNO3 — CID 164581879

IUPAC1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C1CC(OCc3ccccc3)C1)=Cc1ccccc12
InChIInChI=1S/C32H32ClNO3/c33-25-10-6-11-26(20-25)34-32(30(35)36)15-13-31(14-16-32)28-12-5-4-9-23(28)19-29(31)24-17-27(18-24)37-21-22-7-2-1-3-8-22/h1-12,19-20,24,27,34H,13-18,21H2,(H,35,36)
InChIKeyKQSCZSPZVAFVGW-UHFFFAOYSA-N
MW514.07 g/mol
LogP7.48
Rot. Bonds7

About 1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164581879) has the molecular formula C32H32ClNO3 and a molecular weight of 514.07 g/mol. Its IUPAC name is 1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164581879
Molecular FormulaC32H32ClNO3
Molecular Weight514.07 g/mol
Exact Mass513.21
IUPAC Name1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C1CC(OCc3ccccc3)C1)=Cc1ccccc12
InChIInChI=1S/C32H32ClNO3/c33-25-10-6-11-26(20-25)34-32(30(35)36)15-13-31(14-16-32)28-12-5-4-9-23(28)19-29(31)24-17-27(18-24)37-21-22-7-2-1-3-8-22/h1-12,19-20,24,27,34H,13-18,21H2,(H,35,36)
InChIKeyKQSCZSPZVAFVGW-UHFFFAOYSA-N
XLogP7.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581898
methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583684
2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164583191
methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582326
methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582217
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 175770083
methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583086
1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582838
1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164582360
(2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582899
methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770097

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164581879) is 1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C1CC(OCc3ccccc3)C1)=Cc1ccccc12.
What is the InChIKey of 1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is KQSCZSPZVAFVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClNO3/c33-25-10-6-11-26(20-25)34-32(30(35)36)15-13-31(14-16-32)28-12-5-4-9-23(28)19-29(31)24-17-27(18-24)37-21-22-7-2-1-3-8-22/h1-12,19-20,24,27,34H,13-18,21H2,(H,35,36).
What are the key properties of 1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 514.07 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164581879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).