benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate

C44H51F3NO8P — CID 162556761

IUPACbenzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate
SMILESO=CC(CCc1ccc(OCCCCC2CCCCC2)c(C(F)(F)F)c1)(COP(=O)(OCc1ccccc1)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H51F3NO8P/c45-44(46,47)40-29-36(24-25-41(40)52-28-14-13-17-35-15-5-1-6-16-35)26-27-43(33-49,48-42(50)53-30-37-18-7-2-8-19-37)34-56-57(51,54-31-38-20-9-3-10-21-38)55-32-39-22-11-4-12-23-39/h2-4,7-12,18-25,29,33,35H,1,5-6,13-17,26-28,30-32,34H2,(H,48,50)
InChIKeyPZAOVKOSRQLZOJ-UHFFFAOYSA-N
MW809.86 g/mol
LogP11.19
Rot. Bonds22

About benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate

benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate (PubChem CID 162556761) has the molecular formula C44H51F3NO8P and a molecular weight of 809.86 g/mol. Its IUPAC name is benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate
PubChem CID162556761
Molecular FormulaC44H51F3NO8P
Molecular Weight809.86 g/mol
Exact Mass809.33
IUPAC Namebenzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate
SMILESO=CC(CCc1ccc(OCCCCC2CCCCC2)c(C(F)(F)F)c1)(COP(=O)(OCc1ccccc1)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H51F3NO8P/c45-44(46,47)40-29-36(24-25-41(40)52-28-14-13-17-35-15-5-1-6-16-35)26-27-43(33-49,48-42(50)53-30-37-18-7-2-8-19-37)34-56-57(51,54-31-38-20-9-3-10-21-38)55-32-39-22-11-4-12-23-39/h2-4,7-12,18-25,29,33,35H,1,5-6,13-17,26-28,30-32,34H2,(H,48,50)
InChIKeyPZAOVKOSRQLZOJ-UHFFFAOYSA-N
XLogP11.19
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.86
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate (CID 162556761) is benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate is O=CC(CCc1ccc(OCCCCC2CCCCC2)c(C(F)(F)F)c1)(COP(=O)(OCc1ccccc1)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate?
The InChIKey is PZAOVKOSRQLZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F3NO8P/c45-44(46,47)40-29-36(24-25-41(40)52-28-14-13-17-35-15-5-1-6-16-35)26-27-43(33-49,48-42(50)53-30-37-18-7-2-8-19-37)34-56-57(51,54-31-38-20-9-3-10-21-38)55-32-39-22-11-4-12-23-39/h2-4,7-12,18-25,29,33,35H,1,5-6,13-17,26-28,30-32,34H2,(H,48,50).
What are the key properties of benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate?
benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate has a molecular weight of 809.86 g/mol, XLogP of 11.19, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate is sourced from PubChem (CID 162556761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).