2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid

C32H37N2O6P — CID 90139564

IUPAC2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid
SMILESCCCCCCC(Oc1ccc(C(=O)NCCP(C)(=O)O)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C32H37N2O6P/c1-3-4-5-6-11-29(39-27-18-14-24(15-19-27)31(35)33-20-21-41(2,37)38)32(36)34-26-16-12-23(13-17-26)30-22-25-9-7-8-10-28(25)40-30/h7-10,12-19,22,29H,3-6,11,20-21H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)
InChIKeyVYWKZZQSSPATQT-UHFFFAOYSA-N
MW576.63 g/mol
LogP7.09
Rot. Bonds14

About 2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid

2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid (PubChem CID 90139564) has the molecular formula C32H37N2O6P and a molecular weight of 576.63 g/mol. Its IUPAC name is 2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid.

Molecular Properties

Compound Name2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid
PubChem CID90139564
Molecular FormulaC32H37N2O6P
Molecular Weight576.63 g/mol
Exact Mass576.24
IUPAC Name2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid
SMILESCCCCCCC(Oc1ccc(C(=O)NCCP(C)(=O)O)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1
InChIInChI=1S/C32H37N2O6P/c1-3-4-5-6-11-29(39-27-18-14-24(15-19-27)31(35)33-20-21-41(2,37)38)32(36)34-26-16-12-23(13-17-26)30-22-25-9-7-8-10-28(25)40-30/h7-10,12-19,22,29H,3-6,11,20-21H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)
InChIKeyVYWKZZQSSPATQT-UHFFFAOYSA-N
XLogP7.09
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic 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

3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146239959
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351
2-[[2-(4-methoxyphenyl)-1-benzofuran-5-carbonyl]amino]ethylphosphonic acid
CID 102130870
4-(1-benzofuran-2-yl)-N-[4-(hydroxyamino)-4-oxo-3-(phenylmethoxymethoxy)butyl]benzamide
CID 18468240
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866790
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224122
2-phenoxy-N-phenylhexanamide
CID 70624716
2-butoxy-N-phenyldodecanamide
CID 70626065
[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid
CID 88866810
2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]-3-methoxybenzoyl]amino]ethanesulfonic acid
CID 88867447
4-[1-[4-(2-phenylpropan-2-yl)phenoxy]heptyl]-N-propylbenzamide
CID 67153608
4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]-N-octylbenzamide
CID 172876459

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid?
The IUPAC name of 2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid (CID 90139564) is 2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid.
What is the SMILES notation for 2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid?
The canonical SMILES for 2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid is CCCCCCC(Oc1ccc(C(=O)NCCP(C)(=O)O)cc1)C(=O)Nc1ccc(-c2cc3ccccc3o2)cc1.
What is the InChIKey of 2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid?
The InChIKey is VYWKZZQSSPATQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N2O6P/c1-3-4-5-6-11-29(39-27-18-14-24(15-19-27)31(35)33-20-21-41(2,37)38)32(36)34-26-16-12-23(13-17-26)30-22-25-9-7-8-10-28(25)40-30/h7-10,12-19,22,29H,3-6,11,20-21H2,1-2H3,(H,33,35)(H,34,36)(H,37,38).
What are the key properties of 2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid?
2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid has a molecular weight of 576.63 g/mol, XLogP of 7.09, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[4-(1-benzofuran-2-yl)anilino]-1-oxooctan-2-yl]oxybenzoyl]amino]ethyl-methylphosphinic acid is sourced from PubChem (CID 90139564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).