3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid

C28H36FNO4 — CID 68991774

IUPAC3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid
SMILESCCCCCCCc1ccc(-c2ccc(CCNC3CCC(C(=O)O)(C(=O)O)C3)cc2F)cc1
InChIInChI=1S/C28H36FNO4/c1-2-3-4-5-6-7-20-8-11-22(12-9-20)24-13-10-21(18-25(24)29)15-17-30-23-14-16-28(19-23,26(31)32)27(33)34/h8-13,18,23,30H,2-7,14-17,19H2,1H3,(H,31,32)(H,33,34)
InChIKeyKTKWHGZRXOEVAV-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.85
Rot. Bonds13

About 3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid

3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid (PubChem CID 68991774) has the molecular formula C28H36FNO4 and a molecular weight of 469.60 g/mol. Its IUPAC name is 3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid
PubChem CID68991774
Molecular FormulaC28H36FNO4
Molecular Weight469.60 g/mol
Exact Mass469.26
IUPAC Name3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid
SMILESCCCCCCCc1ccc(-c2ccc(CCNC3CCC(C(=O)O)(C(=O)O)C3)cc2F)cc1
InChIInChI=1S/C28H36FNO4/c1-2-3-4-5-6-7-20-8-11-22(12-9-20)24-13-10-21(18-25(24)29)15-17-30-23-14-16-28(19-23,26(31)32)27(33)34/h8-13,18,23,30H,2-7,14-17,19H2,1H3,(H,31,32)(H,33,34)
InChIKeyKTKWHGZRXOEVAV-UHFFFAOYSA-N
XLogP5.85
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
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
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
CID 67897290
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate
CID 70483025
N-[2-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]ethyl]prop-2-enamide
CID 134245599

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid?
The IUPAC name of 3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid (CID 68991774) is 3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid?
The canonical SMILES for 3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid is CCCCCCCc1ccc(-c2ccc(CCNC3CCC(C(=O)O)(C(=O)O)C3)cc2F)cc1.
What is the InChIKey of 3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid?
The InChIKey is KTKWHGZRXOEVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO4/c1-2-3-4-5-6-7-20-8-11-22(12-9-20)24-13-10-21(18-25(24)29)15-17-30-23-14-16-28(19-23,26(31)32)27(33)34/h8-13,18,23,30H,2-7,14-17,19H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid?
3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid has a molecular weight of 469.60 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid is sourced from PubChem (CID 68991774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).