6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C29H33NO4 — CID 121270928

IUPAC6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C29H33NO4/c1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)/i21D2
InChIKeyIMQRUZYLMYCWBI-GQZVJHRESA-N
MW461.60 g/mol
LogP6.43
Rot. Bonds12

About 6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 121270928) has the molecular formula C29H33NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID121270928
Molecular FormulaC29H33NO4
Molecular Weight461.60 g/mol
Exact Mass461.25
IUPAC Name6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C29H33NO4/c1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)/i21D2
InChIKeyIMQRUZYLMYCWBI-GQZVJHRESA-N
XLogP6.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511
6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270207
6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270611
6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 86282642
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270940
6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-methylphenoxy]hexanoic acid
CID 121270723
6-[4-bromo-2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270399
6-[2-[dideuterio-[[2-fluoro-4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270541
6-[2-[deuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-fluorophenoxy]hexanoic acid
CID 121270663
6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 121270426
6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270658
6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 130304125

Frequently Asked Questions

What is the IUPAC name of 6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 121270928) is 6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C.
What is the InChIKey of 6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is IMQRUZYLMYCWBI-GQZVJHRESA-N. The full InChI is InChI=1S/C29H33NO4/c1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32)/i21D2.
What are the key properties of 6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 461.60 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).