benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate

C36H41FNO6P — CID 68958780

IUPACbenzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate
SMILESCCOP(C)(=O)CN(C(=O)OCc1ccccc1)c1cc(C)c(Cc2ccc(OCOC)c(Cc3ccc(F)cc3)c2)c(C)c1
InChIInChI=1S/C36H41FNO6P/c1-6-44-45(5,40)24-38(36(39)42-23-29-10-8-7-9-11-29)33-18-26(2)34(27(3)19-33)22-30-14-17-35(43-25-41-4)31(21-30)20-28-12-15-32(37)16-13-28/h7-19,21H,6,20,22-25H2,1-5H3
InChIKeyZKWAPDPIVOGJDE-UHFFFAOYSA-N
MW633.70 g/mol
LogP8.65
Rot. Bonds14

About benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate

benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate (PubChem CID 68958780) has the molecular formula C36H41FNO6P and a molecular weight of 633.70 g/mol. Its IUPAC name is benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate
PubChem CID68958780
Molecular FormulaC36H41FNO6P
Molecular Weight633.70 g/mol
Exact Mass633.27
IUPAC Namebenzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate
SMILESCCOP(C)(=O)CN(C(=O)OCc1ccccc1)c1cc(C)c(Cc2ccc(OCOC)c(Cc3ccc(F)cc3)c2)c(C)c1
InChIInChI=1S/C36H41FNO6P/c1-6-44-45(5,40)24-38(36(39)42-23-29-10-8-7-9-11-29)33-18-26(2)34(27(3)19-33)22-30-14-17-35(43-25-41-4)31(21-30)20-28-12-15-32(37)16-13-28/h7-19,21H,6,20,22-25H2,1-5H3
InChIKeyZKWAPDPIVOGJDE-UHFFFAOYSA-N
XLogP8.65
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.70
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene
CID 68955167
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684
diethoxyphosphoryl-[4-(methoxymethoxy)-3-[(4-phenoxyphenyl)methyl]phenyl]methanol
CID 91115614
2-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]phenol
CID 175256749
4-[[4-[[ethoxy(methyl)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]phenol
CID 68957718
5-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2-(methoxymethoxy)-N-(2-phenylethyl)benzamide
CID 66646326
3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642993
ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
CID 90944825
5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene
CID 91128599
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 68534294
3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642918
7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine
CID 21110598

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate?
The IUPAC name of benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate (CID 68958780) is benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate.
What is the SMILES notation for benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate?
The canonical SMILES for benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate is CCOP(C)(=O)CN(C(=O)OCc1ccccc1)c1cc(C)c(Cc2ccc(OCOC)c(Cc3ccc(F)cc3)c2)c(C)c1.
What is the InChIKey of benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate?
The InChIKey is ZKWAPDPIVOGJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FNO6P/c1-6-44-45(5,40)24-38(36(39)42-23-29-10-8-7-9-11-29)33-18-26(2)34(27(3)19-33)22-30-14-17-35(43-25-41-4)31(21-30)20-28-12-15-32(37)16-13-28/h7-19,21H,6,20,22-25H2,1-5H3.
What are the key properties of benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate?
benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate has a molecular weight of 633.70 g/mol, XLogP of 8.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate is sourced from PubChem (CID 68958780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).