6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid

C29H30FNO4 — CID 130304125

IUPAC6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccc(F)c2)cc1)C1CC1
InChIInChI=1S/C29H30FNO4/c30-25-9-6-8-23(19-25)21-12-14-22(15-13-21)29(34)31(26-16-17-26)20-24-7-3-4-10-27(24)35-18-5-1-2-11-28(32)33/h3-4,6-10,12-15,19,26H,1-2,5,11,16-18,20H2,(H,32,33)/i20D2
InChIKeyMNZOAOAVCAPVOP-FCLBBQIASA-N
MW477.57 g/mol
LogP6.32
Rot. Bonds12

About 6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid

6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid (PubChem CID 130304125) has the molecular formula C29H30FNO4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
PubChem CID130304125
Molecular FormulaC29H30FNO4
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccc(F)c2)cc1)C1CC1
InChIInChI=1S/C29H30FNO4/c30-25-9-6-8-23(19-25)21-12-14-22(15-13-21)29(34)31(26-16-17-26)20-24-7-3-4-10-27(24)35-18-5-1-2-11-28(32)33/h3-4,6-10,12-15,19,26H,1-2,5,11,16-18,20H2,(H,32,33)/i20D2
InChIKeyMNZOAOAVCAPVOP-FCLBBQIASA-N
XLogP6.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270749
6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270658
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270682
6-[2-[[cyclopentyl-(4-pyridin-3-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270730
6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(3-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(4-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-[4-(2-methoxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-[4-(3-methoxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 157490995
6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(3-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopropyl-[4-(4-methylphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-[4-(2-methoxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-[4-(3-methylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[[(1-deuteriocyclopropyl)-[4-(4-methylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 158392833
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270909
6-[2-[[cyclopropyl-[4-(2,3-dimethylphenyl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270868
6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 86281823
sodium 6-[2-[[cyclopropyl-[4-(furan-2-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoate
CID 121270245
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid (CID 130304125) is 6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccc(F)c2)cc1)C1CC1.
What is the InChIKey of 6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid?
The InChIKey is MNZOAOAVCAPVOP-FCLBBQIASA-N. The full InChI is InChI=1S/C29H30FNO4/c30-25-9-6-8-23(19-25)21-12-14-22(15-13-21)29(34)31(26-16-17-26)20-24-7-3-4-10-27(24)35-18-5-1-2-11-28(32)33/h3-4,6-10,12-15,19,26H,1-2,5,11,16-18,20H2,(H,32,33)/i20D2.
What are the key properties of 6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid?
6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 477.57 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 130304125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).