[carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate

C49H90N2O4 — CID 123421497

IUPAC[carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc(C(OC(N)=O)OC(N)=O)c(CCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C49H90N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41-42-46(47(54-48(50)52)55-49(51)53)45(43-44)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-43,47H,3-40H2,1-2H3,(H2,50,52)(H2,51,53)
InChIKeyJPLPPXXXSQBKSF-UHFFFAOYSA-N
MW771.27 g/mol
LogP16.04
Rot. Bonds41

About [carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate

[carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate (PubChem CID 123421497) has the molecular formula C49H90N2O4 and a molecular weight of 771.27 g/mol. Its IUPAC name is [carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate.

Molecular Properties

Compound Name[carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate
PubChem CID123421497
Molecular FormulaC49H90N2O4
Molecular Weight771.27 g/mol
Exact Mass770.69
IUPAC Name[carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc(C(OC(N)=O)OC(N)=O)c(CCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C49H90N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41-42-46(47(54-48(50)52)55-49(51)53)45(43-44)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-43,47H,3-40H2,1-2H3,(H2,50,52)(H2,51,53)
InChIKeyJPLPPXXXSQBKSF-UHFFFAOYSA-N
XLogP16.04
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.27
LogP ≤ 516.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 169030175
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Frequently Asked Questions

What is the IUPAC name of [carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate?
The IUPAC name of [carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate (CID 123421497) is [carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate.
What is the SMILES notation for [carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate?
The canonical SMILES for [carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate is CCCCCCCCCCCCCCCCCCCCc1ccc(C(OC(N)=O)OC(N)=O)c(CCCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of [carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate?
The InChIKey is JPLPPXXXSQBKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H90N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-41-42-46(47(54-48(50)52)55-49(51)53)45(43-44)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-43,47H,3-40H2,1-2H3,(H2,50,52)(H2,51,53).
What are the key properties of [carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate?
[carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate has a molecular weight of 771.27 g/mol, XLogP of 16.04, 41 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate is sourced from PubChem (CID 123421497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).