[(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid

C27H31N2O6P — CID 89304944

IUPAC[(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid
SMILESCCOc1ccnc(COc2ccc(C[C@H](/C=C/P(=O)(O)OCC)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C27H31N2O6P/c1-3-33-26-14-16-28-24(19-26)20-34-25-12-10-21(11-13-25)18-23(15-17-36(31,32)35-4-2)29-27(30)22-8-6-5-7-9-22/h5-17,19,23H,3-4,18,20H2,1-2H3,(H,29,30)(H,31,32)/b17-15+/t23-/m0/s1
InChIKeyOMOLKSQBLGXDFP-GGJDQLKOSA-N
MW510.53 g/mol
LogP5.14
Rot. Bonds13

About [(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid

[(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid (PubChem CID 89304944) has the molecular formula C27H31N2O6P and a molecular weight of 510.53 g/mol. Its IUPAC name is [(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid
PubChem CID89304944
Molecular FormulaC27H31N2O6P
Molecular Weight510.53 g/mol
Exact Mass510.19
IUPAC Name[(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid
SMILESCCOc1ccnc(COc2ccc(C[C@H](/C=C/P(=O)(O)OCC)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C27H31N2O6P/c1-3-33-26-14-16-28-24(19-26)20-34-25-12-10-21(11-13-25)18-23(15-17-36(31,32)35-4-2)29-27(30)22-8-6-5-7-9-22/h5-17,19,23H,3-4,18,20H2,1-2H3,(H,29,30)(H,31,32)/b17-15+/t23-/m0/s1
InChIKeyOMOLKSQBLGXDFP-GGJDQLKOSA-N
XLogP5.14
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic 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

[(E)-3-benzamido-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 143618785
N-[(2R)-4-diethoxyphosphoryl-1-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-3-en-2-yl]hexanamide
CID 91351380
[(3S)-3-(tetradecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 68948949
[1-chloro-3-(hexadecanoylamino)-4-[4-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]phenyl]but-1-enyl]phosphonic acid
CID 76618149
(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine
CID 145154252
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
(2R)-2-[(4-ethoxybenzoyl)amino]-3-phenylpropanoate
CID 6947599
N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 40631438
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 110788107
N-[(1S)-1-[ethoxy(phenyl)phosphoryl]-2-phenylethyl]benzamide
CID 11784176
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid?
The IUPAC name of [(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid (CID 89304944) is [(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid.
What is the SMILES notation for [(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid?
The canonical SMILES for [(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid is CCOc1ccnc(COc2ccc(C[C@H](/C=C/P(=O)(O)OCC)NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of [(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid?
The InChIKey is OMOLKSQBLGXDFP-GGJDQLKOSA-N. The full InChI is InChI=1S/C27H31N2O6P/c1-3-33-26-14-16-28-24(19-26)20-34-25-12-10-21(11-13-25)18-23(15-17-36(31,32)35-4-2)29-27(30)22-8-6-5-7-9-22/h5-17,19,23H,3-4,18,20H2,1-2H3,(H,29,30)(H,31,32)/b17-15+/t23-/m0/s1.
What are the key properties of [(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid?
[(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid has a molecular weight of 510.53 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-3-benzamido-4-[4-[(4-ethoxy-2-pyridinyl)methoxy]phenyl]but-1-enyl]-ethoxyphosphinic acid is sourced from PubChem (CID 89304944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).