1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C30H31ClFNO3 — CID 164582176

IUPAC1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CCCOc1ccc(F)cc1
InChIInChI=1S/C30H31ClFNO3/c31-23-7-3-8-25(20-23)33-30(28(34)35)16-14-29(15-17-30)22(19-21-5-1-2-9-27(21)29)6-4-18-36-26-12-10-24(32)11-13-26/h1-3,5,7-13,20,22,33H,4,6,14-19H2,(H,34,35)
InChIKeySDDYKYRIMLVSKV-UHFFFAOYSA-N
MW508.03 g/mol
LogP7.26
Rot. Bonds8

About 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582176) has the molecular formula C30H31ClFNO3 and a molecular weight of 508.03 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164582176
Molecular FormulaC30H31ClFNO3
Molecular Weight508.03 g/mol
Exact Mass507.20
IUPAC Name1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CCCOc1ccc(F)cc1
InChIInChI=1S/C30H31ClFNO3/c31-23-7-3-8-25(20-23)33-30(28(34)35)16-14-29(15-17-30)22(19-21-5-1-2-9-27(21)29)6-4-18-36-26-12-10-24(32)11-13-26/h1-3,5,7-13,20,22,33H,4,6,14-19H2,(H,34,35)
InChIKeySDDYKYRIMLVSKV-UHFFFAOYSA-N
XLogP7.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.03
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164583521
(2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582862
(2S)-1'-(3-chloroanilino)-2-[3-[(3-cyclopropyl-4-pyridinyl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918393
1'-(3-chloroanilino)-2-[3-[(5-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582101
1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274579
methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164583154
methyl 1'-(3-chloroanilino)-2-(3-furo[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164583184
(2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582899
(2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918441
1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582838
methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164582392
2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918402

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582176) is 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CCCOc1ccc(F)cc1.
What is the InChIKey of 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is SDDYKYRIMLVSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFNO3/c31-23-7-3-8-25(20-23)33-30(28(34)35)16-14-29(15-17-30)22(19-21-5-1-2-9-27(21)29)6-4-18-36-26-12-10-24(32)11-13-26/h1-3,5,7-13,20,22,33H,4,6,14-19H2,(H,34,35).
What are the key properties of 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 508.03 g/mol, XLogP of 7.26, 8 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-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).