[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate

C23H18ClFN2O5 — CID 108931048

IUPAC[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C23H18ClFN2O5/c1-2-31-23(30)32-15-12-10-14(11-13-15)21(28)26-18-8-3-4-9-19(18)27-22(29)20-16(24)6-5-7-17(20)25/h3-13H,2H2,1H3,(H,26,28)(H,27,29)
InChIKeyRFKQEWRRPCEXPE-UHFFFAOYSA-N
MW456.86 g/mol
LogP5.52
Rot. Bonds6

About [4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931048) has the molecular formula C23H18ClFN2O5 and a molecular weight of 456.86 g/mol. Its IUPAC name is [4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931048
Molecular FormulaC23H18ClFN2O5
Molecular Weight456.86 g/mol
Exact Mass456.09
IUPAC Name[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C23H18ClFN2O5/c1-2-31-23(30)32-15-12-10-14(11-13-15)21(28)26-18-8-3-4-9-19(18)27-22(29)20-16(24)6-5-7-17(20)25/h3-13H,2H2,1H3,(H,26,28)(H,27,29)
InChIKeyRFKQEWRRPCEXPE-UHFFFAOYSA-N
XLogP5.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931734
[4-[[2-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931003
[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931068
ethyl 2-[(2-chloro-6-fluorobenzoyl)amino]benzoate
CID 2394461
ethyl [4-[[2-[[(2-fluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931509
ethyl [4-[[2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931747
[4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931095
[4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108558614
ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108931042
ethyl [4-[[3-[(2-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930744
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931697

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931048) is [4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)c2c(F)cccc2Cl)cc1.
What is the InChIKey of [4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is RFKQEWRRPCEXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O5/c1-2-31-23(30)32-15-12-10-14(11-13-15)21(28)26-18-8-3-4-9-19(18)27-22(29)20-16(24)6-5-7-17(20)25/h3-13H,2H2,1H3,(H,26,28)(H,27,29).
What are the key properties of [4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 456.86 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).