6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid

C30H35NO4 — CID 121270511

IUPAC6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)CC
InChIInChI=1S/C30H35NO4/c1-3-23(2)31(30(34)26-19-17-25(18-20-26)24-12-6-4-7-13-24)22-27-14-9-10-15-28(27)35-21-11-5-8-16-29(32)33/h4,6-7,9-10,12-15,17-20,23H,3,5,8,11,16,21-22H2,1-2H3,(H,32,33)/i22D2
InChIKeyUGCVNEVVPYBOLP-CVKSOVQJSA-N
MW475.63 g/mol
LogP6.82
Rot. Bonds13

About 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid

6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid (PubChem CID 121270511) has the molecular formula C30H35NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
PubChem CID121270511
Molecular FormulaC30H35NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)CC
InChIInChI=1S/C30H35NO4/c1-3-23(2)31(30(34)26-19-17-25(18-20-26)24-12-6-4-7-13-24)22-27-14-9-10-15-28(27)35-21-11-5-8-16-29(32)33/h4,6-7,9-10,12-15,17-20,23H,3,5,8,11,16,21-22H2,1-2H3,(H,32,33)/i22D2
InChIKeyUGCVNEVVPYBOLP-CVKSOVQJSA-N
XLogP6.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270207
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270940
6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270611
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
6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 86282642
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-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-methylphenoxy]hexanoic acid
CID 121270723
6-[2-[dideuterio-[[2-fluoro-4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270541

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid (CID 121270511) is 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)CC.
What is the InChIKey of 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid?
The InChIKey is UGCVNEVVPYBOLP-CVKSOVQJSA-N. The full InChI is InChI=1S/C30H35NO4/c1-3-23(2)31(30(34)26-19-17-25(18-20-26)24-12-6-4-7-13-24)22-27-14-9-10-15-28(27)35-21-11-5-8-16-29(32)33/h4,6-7,9-10,12-15,17-20,23H,3,5,8,11,16,21-22H2,1-2H3,(H,32,33)/i22D2.
What are the key properties of 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid?
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 475.63 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).