6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid

C33H33NO4 — CID 121270940

IUPAC6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H33NO4/c35-32(36)18-8-3-11-23-38-31-17-10-9-16-30(31)25-34(24-26-12-4-1-5-13-26)33(37)29-21-19-28(20-22-29)27-14-6-2-7-15-27/h1-2,4-7,9-10,12-17,19-22H,3,8,11,18,23-25H2,(H,35,36)/i25D
InChIKeyNDSGAWQSMWSLKE-ZPJDWWTCSA-N
MW508.64 g/mol
LogP7.22
Rot. Bonds13

About 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid

6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid (PubChem CID 121270940) has the molecular formula C33H33NO4 and a molecular weight of 508.64 g/mol. Its IUPAC name is 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
PubChem CID121270940
Molecular FormulaC33H33NO4
Molecular Weight508.64 g/mol
Exact Mass508.25
IUPAC Name6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H33NO4/c35-32(36)18-8-3-11-23-38-31-17-10-9-16-30(31)25-34(24-26-12-4-1-5-13-26)33(37)29-21-19-28(20-22-29)27-14-6-2-7-15-27/h1-2,4-7,9-10,12-17,19-22H,3,8,11,18,23-25H2,(H,35,36)/i25D
InChIKeyNDSGAWQSMWSLKE-ZPJDWWTCSA-N
XLogP7.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 57.22
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

N-[deuterio(phenyl)methyl]-N-[[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-phenylbenzamide
CID 157202407
N-benzyl-N-[deuterio-[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
CID 121270438
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[2-[[cyclopropylmethyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270679
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
N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide
CID 157080664
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270909
6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid
CID 121270185
N-[dideuterio(phenyl)methyl]-N-[[2-[6-(hydroxyamino)-6-oxohexoxy]phenyl]methyl]-4-pyridin-4-ylbenzamide
CID 140890704
N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-3-ylbenzamide;6-[2-[[(4-bromobenzoyl)-butan-2-ylamino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-3-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[butan-2-yl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 158733228
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-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid (CID 121270940) is 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
The InChIKey is NDSGAWQSMWSLKE-ZPJDWWTCSA-N. The full InChI is InChI=1S/C33H33NO4/c35-32(36)18-8-3-11-23-38-31-17-10-9-16-30(31)25-34(24-26-12-4-1-5-13-26)33(37)29-21-19-28(20-22-29)27-14-6-2-7-15-27/h1-2,4-7,9-10,12-17,19-22H,3,8,11,18,23-25H2,(H,35,36)/i25D.
What are the key properties of 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid?
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 508.64 g/mol, XLogP of 7.22, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).