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

C30H33NO5 — CID 121270658

IUPAC6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2OC)cc1)C1CC1
InChIInChI=1S/C30H33NO5/c1-35-28-12-7-5-10-26(28)22-14-16-23(17-15-22)30(34)31(25-18-19-25)21-24-9-4-6-11-27(24)36-20-8-2-3-13-29(32)33/h4-7,9-12,14-17,25H,2-3,8,13,18-21H2,1H3,(H,32,33)/i21D2
InChIKeyWEZVFAXDDVCICL-GQZVJHRESA-N
MW489.61 g/mol
LogP6.19
Rot. Bonds13

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

6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid (PubChem CID 121270658) has the molecular formula C30H33NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
PubChem CID121270658
Molecular FormulaC30H33NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2OC)cc1)C1CC1
InChIInChI=1S/C30H33NO5/c1-35-28-12-7-5-10-26(28)22-14-16-23(17-15-22)30(34)31(25-18-19-25)21-24-9-4-6-11-27(24)36-20-8-2-3-13-29(32)33/h4-7,9-12,14-17,25H,2-3,8,13,18-21H2,1H3,(H,32,33)/i21D2
InChIKeyWEZVFAXDDVCICL-GQZVJHRESA-N
XLogP6.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)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;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-(2,3-dimethylphenyl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270868
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-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 130304125
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-[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-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-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid (CID 121270658) is 6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2OC)cc1)C1CC1.
What is the InChIKey of 6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid?
The InChIKey is WEZVFAXDDVCICL-GQZVJHRESA-N. The full InChI is InChI=1S/C30H33NO5/c1-35-28-12-7-5-10-26(28)22-14-16-23(17-15-22)30(34)31(25-18-19-25)21-24-9-4-6-11-27(24)36-20-8-2-3-13-29(32)33/h4-7,9-12,14-17,25H,2-3,8,13,18-21H2,1H3,(H,32,33)/i21D2.
What are the key properties of 6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid?
6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 489.61 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).