benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate

C28H25FNO5P — CID 155541554

IUPACbenzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
SMILESO=C(NC(Cc1ccc(F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H25FNO5P/c29-24-18-16-22(17-19-24)20-27(30-28(31)33-21-23-10-4-1-5-11-23)36(32,34-25-12-6-2-7-13-25)35-26-14-8-3-9-15-26/h1-19,27H,20-21H2,(H,30,31)
InChIKeyNWHLPFOKUNKYQB-UHFFFAOYSA-N
MW505.48 g/mol
LogP6.97
Rot. Bonds10

About benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate

benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate (PubChem CID 155541554) has the molecular formula C28H25FNO5P and a molecular weight of 505.48 g/mol. Its IUPAC name is benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
PubChem CID155541554
Molecular FormulaC28H25FNO5P
Molecular Weight505.48 g/mol
Exact Mass505.15
IUPAC Namebenzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
SMILESO=C(NC(Cc1ccc(F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H25FNO5P/c29-24-18-16-22(17-19-24)20-27(30-28(31)33-21-23-10-4-1-5-11-23)36(32,34-25-12-6-2-7-13-25)35-26-14-8-3-9-15-26/h1-19,27H,20-21H2,(H,30,31)
InChIKeyNWHLPFOKUNKYQB-UHFFFAOYSA-N
XLogP6.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate 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

benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004
benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 155537767
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
CID 165437259
benzyl N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 85273603
benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
CID 53320000
benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809
benzyl N-[(1S)-1-bis(4-propan-2-ylphenoxy)phosphorylpentyl]carbamate
CID 53318202
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate
CID 135541893
[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 24828441

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate (CID 155541554) is benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate is O=C(NC(Cc1ccc(F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is NWHLPFOKUNKYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FNO5P/c29-24-18-16-22(17-19-24)20-27(30-28(31)33-21-23-10-4-1-5-11-23)36(32,34-25-12-6-2-7-13-25)35-26-14-8-3-9-15-26/h1-19,27H,20-21H2,(H,30,31).
What are the key properties of benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate?
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 505.48 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 155541554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).