[4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate

C16H12F2N2O5 — CID 155668302

IUPAC[4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(N(C(N)=O)C(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C16H12F2N2O5/c1-24-16(23)25-10-7-5-9(6-8-10)20(15(19)22)14(21)13-11(17)3-2-4-12(13)18/h2-8H,1H3,(H2,19,22)
InChIKeyAEGLJZXMGHETFW-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.84
Rot. Bonds3

About [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate

[4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate (PubChem CID 155668302) has the molecular formula C16H12F2N2O5 and a molecular weight of 350.28 g/mol. Its IUPAC name is [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate
PubChem CID155668302
Molecular FormulaC16H12F2N2O5
Molecular Weight350.28 g/mol
Exact Mass350.07
IUPAC Name[4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(N(C(N)=O)C(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C16H12F2N2O5/c1-24-16(23)25-10-7-5-9(6-8-10)20(15(19)22)14(21)13-11(17)3-2-4-12(13)18/h2-8H,1H3,(H2,19,22)
InChIKeyAEGLJZXMGHETFW-UHFFFAOYSA-N
XLogP2.84
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate?
The IUPAC name of [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate (CID 155668302) is [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate.
What is the SMILES notation for [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate?
The canonical SMILES for [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate is COC(=O)Oc1ccc(N(C(N)=O)C(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate?
The InChIKey is AEGLJZXMGHETFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O5/c1-24-16(23)25-10-7-5-9(6-8-10)20(15(19)22)14(21)13-11(17)3-2-4-12(13)18/h2-8H,1H3,(H2,19,22).
What are the key properties of [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate?
[4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate has a molecular weight of 350.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate is sourced from PubChem (CID 155668302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).