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

C22H16F2N2O5 — CID 155668303

IUPACbenzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate
SMILESNC(=O)N(C(=O)c1c(F)cccc1F)c1ccc(OC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H16F2N2O5/c23-17-7-4-8-18(24)19(17)20(27)26(21(25)28)15-9-11-16(12-10-15)31-22(29)30-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,25,28)
InChIKeyMBDILRHGSRLBOU-UHFFFAOYSA-N
MW426.38 g/mol
LogP4.41
Rot. Bonds5

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

benzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate (PubChem CID 155668303) has the molecular formula C22H16F2N2O5 and a molecular weight of 426.38 g/mol. Its IUPAC name is benzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate.

Molecular Properties

Compound Namebenzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate
PubChem CID155668303
Molecular FormulaC22H16F2N2O5
Molecular Weight426.38 g/mol
Exact Mass426.10
IUPAC Namebenzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate
SMILESNC(=O)N(C(=O)c1c(F)cccc1F)c1ccc(OC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H16F2N2O5/c23-17-7-4-8-18(24)19(17)20(27)26(21(25)28)15-9-11-16(12-10-15)31-22(29)30-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,25,28)
InChIKeyMBDILRHGSRLBOU-UHFFFAOYSA-N
XLogP4.41
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] methyl carbonate
CID 155668302
benzyl (4-formylphenyl) carbonate
CID 11334337
benzyl (4-methylphenyl) carbonate
CID 118690287
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
[4-(prop-2-enoxycarbonyloxymethyl)phenyl] prop-2-enyl carbonate
CID 66614557
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl 2-[(2-chloro-6-fluorobenzoyl)amino]acetate
CID 36949186
phenylmethoxycarbonyl 2-methylbut-2-enoate
CID 174154579
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-(2-bromo-6-fluorophenoxy)acetate
CID 53484647

Frequently Asked Questions

What is the IUPAC name of benzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate?
The IUPAC name of benzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate (CID 155668303) is benzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate.
What is the SMILES notation for benzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate?
The canonical SMILES for benzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate is NC(=O)N(C(=O)c1c(F)cccc1F)c1ccc(OC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate?
The InChIKey is MBDILRHGSRLBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O5/c23-17-7-4-8-18(24)19(17)20(27)26(21(25)28)15-9-11-16(12-10-15)31-22(29)30-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,25,28).
What are the key properties of benzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate?
benzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate has a molecular weight of 426.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [4-[carbamoyl-(2,6-difluorobenzoyl)amino]phenyl] carbonate is sourced from PubChem (CID 155668303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).