3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid

C26H37F2NO6 — CID 68992596

IUPAC3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid
SMILESCCCCCCCCCCc1ccc(CCOC(=O)NC2CCC(C(=O)O)(C(=O)O)C2)c(F)c1F
InChIInChI=1S/C26H37F2NO6/c1-2-3-4-5-6-7-8-9-10-18-11-12-19(22(28)21(18)27)14-16-35-25(34)29-20-13-15-26(17-20,23(30)31)24(32)33/h11-12,20H,2-10,13-17H2,1H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyRAPWMBRYLFGHQP-UHFFFAOYSA-N
MW497.58 g/mol
LogP5.62
Rot. Bonds15

About 3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid

3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid (PubChem CID 68992596) has the molecular formula C26H37F2NO6 and a molecular weight of 497.58 g/mol. Its IUPAC name is 3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid
PubChem CID68992596
Molecular FormulaC26H37F2NO6
Molecular Weight497.58 g/mol
Exact Mass497.26
IUPAC Name3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid
SMILESCCCCCCCCCCc1ccc(CCOC(=O)NC2CCC(C(=O)O)(C(=O)O)C2)c(F)c1F
InChIInChI=1S/C26H37F2NO6/c1-2-3-4-5-6-7-8-9-10-18-11-12-19(22(28)21(18)27)14-16-35-25(34)29-20-13-15-26(17-20,23(30)31)24(32)33/h11-12,20H,2-10,13-17H2,1H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyRAPWMBRYLFGHQP-UHFFFAOYSA-N
XLogP5.62
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid
CID 68988484
3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid
CID 68991887
3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid
CID 68988444
4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 68988402
3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid
CID 68991774
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid
CID 11583006
octyl N-cyclohexylcarbamate
CID 141434119
octadecyl N-cyclohexylcarbamate
CID 70449091
(4-butylphenyl)methyl N-[(1S)-2-oxocyclobutyl]carbamate;decyl N-[(1S)-2-oxocyclobutyl]carbamate;4-(2-methylphenyl)butyl N-[(1S)-2-oxocyclobutyl]carbamate;nonyl N-[(1S)-2-oxocyclobutyl]carbamate;2-phenylethyl N-[(1S)-2-oxocyclobutyl]carbamate;3-phenylpropyl N-[(1S)-2-oxocyclobutyl]carbamate
CID 157395277
2,3-difluoro-4-hexylphenol
CID 19910978
2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid
CID 67848202

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid?
The IUPAC name of 3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid (CID 68992596) is 3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid?
The canonical SMILES for 3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid is CCCCCCCCCCc1ccc(CCOC(=O)NC2CCC(C(=O)O)(C(=O)O)C2)c(F)c1F.
What is the InChIKey of 3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid?
The InChIKey is RAPWMBRYLFGHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2NO6/c1-2-3-4-5-6-7-8-9-10-18-11-12-19(22(28)21(18)27)14-16-35-25(34)29-20-13-15-26(17-20,23(30)31)24(32)33/h11-12,20H,2-10,13-17H2,1H3,(H,29,34)(H,30,31)(H,32,33).
What are the key properties of 3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid?
3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid has a molecular weight of 497.58 g/mol, XLogP of 5.62, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid is sourced from PubChem (CID 68992596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).