6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid

C33H35NO5 — CID 121270426

IUPAC6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccc(-c3ccoc3)c2)cc1
InChIInChI=1S/C33H35NO5/c1-24(2)34(22-29-9-5-6-12-31(29)39-19-7-3-4-13-32(35)36)33(37)26-16-14-25(15-17-26)27-10-8-11-28(21-27)30-18-20-38-23-30/h5-6,8-12,14-18,20-21,23-24H,3-4,7,13,19,22H2,1-2H3,(H,35,36)/i24D
InChIKeyQRWICPVKKASCFO-CORJAIEOSA-N
MW526.65 g/mol
LogP7.69
Rot. Bonds13

About 6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 121270426) has the molecular formula C33H35NO5 and a molecular weight of 526.65 g/mol. Its IUPAC name is 6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
PubChem CID121270426
Molecular FormulaC33H35NO5
Molecular Weight526.65 g/mol
Exact Mass526.26
IUPAC Name6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccc(-c3ccoc3)c2)cc1
InChIInChI=1S/C33H35NO5/c1-24(2)34(22-29-9-5-6-12-31(29)39-19-7-3-4-13-32(35)36)33(37)26-16-14-25(15-17-26)27-10-8-11-28(21-27)30-18-20-38-23-30/h5-6,8-12,14-18,20-21,23-24H,3-4,7,13,19,22H2,1-2H3,(H,35,36)/i24D
InChIKeyQRWICPVKKASCFO-CORJAIEOSA-N
XLogP7.69
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270582
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511
6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 86282642
N-benzyl-N-[dideuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide
CID 157080664
6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid
CID 130304167
6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
CID 121270187
6-[2-[deuterio-[[4-(furan-3-yl)benzoyl]-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]hexanoic acid
CID 121270185
6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270207
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexanoic acid;N-(2-deuteriopropan-2-yl)-4-(furan-2-yl)-N-[[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]benzamide;7-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]heptanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)benzoyl]-propan-2-ylamino]methyl]-4-(trifluoromethyl)phenoxy]hexanoic acid;N-[dideuterio-[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]-4-(furan-2-yl)-N-propan-2-ylbenzamide
CID 159226681
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270940
N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-(furan-3-yl)benzamide;N-benzyl-N-[deuterio-[2-(7-hydroxy-6-oxoheptoxy)phenyl]methyl]-4-thiophen-2-ylbenzamide;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
CID 159786965

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid (CID 121270426) is 6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid is [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccc(-c3ccoc3)c2)cc1.
What is the InChIKey of 6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid?
The InChIKey is QRWICPVKKASCFO-CORJAIEOSA-N. The full InChI is InChI=1S/C33H35NO5/c1-24(2)34(22-29-9-5-6-12-31(29)39-19-7-3-4-13-32(35)36)33(37)26-16-14-25(15-17-26)27-10-8-11-28(21-27)30-18-20-38-23-30/h5-6,8-12,14-18,20-21,23-24H,3-4,7,13,19,22H2,1-2H3,(H,35,36)/i24D.
What are the key properties of 6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid?
6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 526.65 g/mol, XLogP of 7.69, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-deuteriopropan-2-yl-[4-[3-(furan-3-yl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).