methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate

C28H26ClNO3 — CID 164582326

IUPACmethyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(c1cccc(O)c1)=Cc1ccccc12
InChIInChI=1S/C28H26ClNO3/c1-33-26(32)28(30-22-9-5-8-21(29)18-22)14-12-27(13-15-28)24-11-3-2-6-20(24)17-25(27)19-7-4-10-23(31)16-19/h2-11,16-18,30-31H,12-15H2,1H3
InChIKeyBPYYETTUGUMRPZ-UHFFFAOYSA-N
MW459.97 g/mol
LogP6.44
Rot. Bonds4

About methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate

methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 164582326) has the molecular formula C28H26ClNO3 and a molecular weight of 459.97 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
PubChem CID164582326
Molecular FormulaC28H26ClNO3
Molecular Weight459.97 g/mol
Exact Mass459.16
IUPAC Namemethyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(c1cccc(O)c1)=Cc1ccccc12
InChIInChI=1S/C28H26ClNO3/c1-33-26(32)28(30-22-9-5-8-21(29)18-22)14-12-27(13-15-28)24-11-3-2-6-20(24)17-25(27)19-7-4-10-23(31)16-19/h2-11,16-18,30-31H,12-15H2,1H3
InChIKeyBPYYETTUGUMRPZ-UHFFFAOYSA-N
XLogP6.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582217
methyl 1-(3-chloroanilino)-2'-[(1S)-2-(hydroxymethyl)cyclopropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583684
methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770097
methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583400
methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770100
1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581898
methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
CID 65085708
methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583086
1-(3-bromoanilino)-2'-(3,5-dimethoxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164582360
methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
CID 63524804
methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770061
1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581879

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate?
The IUPAC name of methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 164582326) is methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(c1cccc(O)c1)=Cc1ccccc12.
What is the InChIKey of methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate?
The InChIKey is BPYYETTUGUMRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO3/c1-33-26(32)28(30-22-9-5-8-21(29)18-22)14-12-27(13-15-28)24-11-3-2-6-20(24)17-25(27)19-7-4-10-23(31)16-19/h2-11,16-18,30-31H,12-15H2,1H3.
What are the key properties of methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate?
methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 459.97 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 164582326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).