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

C24H24ClNO2 — CID 164583348

IUPAC1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESC/C=C/C1=Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C24H24ClNO2/c1-2-6-18-15-17-7-3-4-10-21(17)23(18)11-13-24(14-12-23,22(27)28)26-20-9-5-8-19(25)16-20/h2-10,15-16,26H,11-14H2,1H3,(H,27,28)/b6-2+
InChIKeyRZRITFGGSAASLE-QHHAFSJGSA-N
MW393.91 g/mol
LogP6.06
Rot. Bonds4

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

1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164583348) has the molecular formula C24H24ClNO2 and a molecular weight of 393.91 g/mol. Its IUPAC name is 1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164583348
Molecular FormulaC24H24ClNO2
Molecular Weight393.91 g/mol
Exact Mass393.15
IUPAC Name1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESC/C=C/C1=Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
InChIInChI=1S/C24H24ClNO2/c1-2-6-18-15-17-7-3-4-10-21(17)23(18)11-13-24(14-12-23,22(27)28)26-20-9-5-8-19(25)16-20/h2-10,15-16,26H,11-14H2,1H3,(H,27,28)/b6-2+
InChIKeyRZRITFGGSAASLE-QHHAFSJGSA-N
XLogP6.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.91
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164583348) is 1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is C/C=C/C1=Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.
What is the InChIKey of 1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is RZRITFGGSAASLE-QHHAFSJGSA-N. The full InChI is InChI=1S/C24H24ClNO2/c1-2-6-18-15-17-7-3-4-10-21(17)23(18)11-13-24(14-12-23,22(27)28)26-20-9-5-8-19(25)16-20/h2-10,15-16,26H,11-14H2,1H3,(H,27,28)/b6-2+.
What are the key properties of 1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
1-(3-chloroanilino)-2'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 393.91 g/mol, XLogP of 6.06, 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'-[(E)-prop-1-enyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164583348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).