4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid

C27H41F2NO4 — CID 68988402

IUPAC4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCc1ccc(CN(C)C2CCC(C(=O)O)(C(=O)OCC)CC2)c(F)c1F
InChIInChI=1S/C27H41F2NO4/c1-4-6-7-8-9-10-11-12-20-13-14-21(24(29)23(20)28)19-30(3)22-15-17-27(18-16-22,25(31)32)26(33)34-5-2/h13-14,22H,4-12,15-19H2,1-3H3,(H,31,32)
InChIKeySJEWFFQDSFJGPN-UHFFFAOYSA-N
MW481.62 g/mol
LogP6.27
Rot. Bonds14

About 4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid

4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 68988402) has the molecular formula C27H41F2NO4 and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID68988402
Molecular FormulaC27H41F2NO4
Molecular Weight481.62 g/mol
Exact Mass481.30
IUPAC Name4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCc1ccc(CN(C)C2CCC(C(=O)O)(C(=O)OCC)CC2)c(F)c1F
InChIInChI=1S/C27H41F2NO4/c1-4-6-7-8-9-10-11-12-20-13-14-21(24(29)23(20)28)19-30(3)22-15-17-27(18-16-22,25(31)32)26(33)34-5-2/h13-14,22H,4-12,15-19H2,1-3H3,(H,31,32)
InChIKeySJEWFFQDSFJGPN-UHFFFAOYSA-N
XLogP6.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 56.27
H-Bond Donors ≤ 51
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)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid
CID 68992596
3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid
CID 68988484
1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid
CID 158255845
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
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
2,3-difluoro-4-hexylphenol
CID 19910978
2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid
CID 67848202
diethyl 3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 18970180
CID 57077754
CID 57077754

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid (CID 68988402) is 4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCCCc1ccc(CN(C)C2CCC(C(=O)O)(C(=O)OCC)CC2)c(F)c1F.
What is the InChIKey of 4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is SJEWFFQDSFJGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F2NO4/c1-4-6-7-8-9-10-11-12-20-13-14-21(24(29)23(20)28)19-30(3)22-15-17-27(18-16-22,25(31)32)26(33)34-5-2/h13-14,22H,4-12,15-19H2,1-3H3,(H,31,32).
What are the key properties of 4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid?
4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 481.62 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 68988402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).