prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate

C21H26NO6P — CID 156901166

IUPACprop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate
SMILESC=CCOC(=O)NCCCOP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H26NO6P/c1-2-15-25-21(23)22-14-9-16-26-29(24,27-17-19-10-5-3-6-11-19)28-18-20-12-7-4-8-13-20/h2-8,10-13H,1,9,14-18H2,(H,22,23)
InChIKeyBQNLOQWJXAKYKW-UHFFFAOYSA-N
MW419.41 g/mol
LogP4.85
Rot. Bonds13

About prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate

prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate (PubChem CID 156901166) has the molecular formula C21H26NO6P and a molecular weight of 419.41 g/mol. Its IUPAC name is prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate
PubChem CID156901166
Molecular FormulaC21H26NO6P
Molecular Weight419.41 g/mol
Exact Mass419.15
IUPAC Nameprop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate
SMILESC=CCOC(=O)NCCCOP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H26NO6P/c1-2-15-25-21(23)22-14-9-16-26-29(24,27-17-19-10-5-3-6-11-19)28-18-20-12-7-4-8-13-20/h2-8,10-13H,1,9,14-18H2,(H,22,23)
InChIKeyBQNLOQWJXAKYKW-UHFFFAOYSA-N
XLogP4.85
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-(but-3-enylamino)ethyl phosphate
CID 142745634
prop-2-enyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
CID 155534232
dibenzyl 3-hydroxypropyl phosphate
CID 86064803
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
3-aminopropyl dibenzyl phosphate;3-aminopropyl dihydrogen phosphate
CID 159834846
prop-2-enyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
CID 67919517
4-bis(phenylmethoxy)phosphoryloxybutyl acetate;dibenzyl 4-hydroxybutyl phosphate
CID 158828112
benzyl N-[(4R)-4-hydroxyhex-5-enyl]carbamate
CID 162413576
2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid
CID 166000723
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate?
The IUPAC name of prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate (CID 156901166) is prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate?
The canonical SMILES for prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate is C=CCOC(=O)NCCCOP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate?
The InChIKey is BQNLOQWJXAKYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO6P/c1-2-15-25-21(23)22-14-9-16-26-29(24,27-17-19-10-5-3-6-11-19)28-18-20-12-7-4-8-13-20/h2-8,10-13H,1,9,14-18H2,(H,22,23).
What are the key properties of prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate?
prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate has a molecular weight of 419.41 g/mol, XLogP of 4.85, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[3-bis(phenylmethoxy)phosphoryloxypropyl]carbamate is sourced from PubChem (CID 156901166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).