1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C29H28ClNO2 — CID 164583366

IUPAC1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCc1cccc(C)c1C1=Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C29H28ClNO2/c1-19-7-5-8-20(2)26(19)25-17-21-9-3-4-12-24(21)28(25)13-15-29(16-14-28,27(32)33)31-23-11-6-10-22(30)18-23/h3-12,17-18,31H,13-16H2,1-2H3,(H,32,33)
InChIKeyXNGPSLTXTAFBKS-UHFFFAOYSA-N
MW458.00 g/mol
LogP7.26
Rot. Bonds4

About 1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164583366) has the molecular formula C29H28ClNO2 and a molecular weight of 458.00 g/mol. Its IUPAC name is 1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164583366
Molecular FormulaC29H28ClNO2
Molecular Weight458.00 g/mol
Exact Mass457.18
IUPAC Name1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESCc1cccc(C)c1C1=Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C29H28ClNO2/c1-19-7-5-8-20(2)26(19)25-17-21-9-3-4-12-24(21)28(25)13-15-29(16-14-28,27(32)33)31-23-11-6-10-22(30)18-23/h3-12,17-18,31H,13-16H2,1-2H3,(H,32,33)
InChIKeyXNGPSLTXTAFBKS-UHFFFAOYSA-N
XLogP7.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164583366) is 1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is Cc1cccc(C)c1C1=Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.
What is the InChIKey of 1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is XNGPSLTXTAFBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO2/c1-19-7-5-8-20(2)26(19)25-17-21-9-3-4-12-24(21)28(25)13-15-29(16-14-28,27(32)33)31-23-11-6-10-22(30)18-23/h3-12,17-18,31H,13-16H2,1-2H3,(H,32,33).
What are the key properties of 1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 458.00 g/mol, XLogP of 7.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-2'-(2,6-dimethylphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164583366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).