ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate

C23H19FN2O5 — CID 108930745

IUPACethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C23H19FN2O5/c1-2-30-23(29)31-20-12-8-16(9-13-20)22(28)26-19-5-3-4-18(14-19)25-21(27)15-6-10-17(24)11-7-15/h3-14H,2H2,1H3,(H,25,27)(H,26,28)
InChIKeySGMMDUVWZSRGIK-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.87
Rot. Bonds6

About ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108930745) has the molecular formula C23H19FN2O5 and a molecular weight of 422.41 g/mol. Its IUPAC name is ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108930745
Molecular FormulaC23H19FN2O5
Molecular Weight422.41 g/mol
Exact Mass422.13
IUPAC Nameethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C23H19FN2O5/c1-2-30-23(29)31-20-12-8-16(9-13-20)22(28)26-19-5-3-4-18(14-19)25-21(27)15-6-10-17(24)11-7-15/h3-14H,2H2,1H3,(H,25,27)(H,26,28)
InChIKeySGMMDUVWZSRGIK-UHFFFAOYSA-N
XLogP4.87
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.87
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

ethyl [4-[[3-[(2-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930744
ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930737
ethyl [4-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930854
ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108930824
ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930848
ethyl [4-[[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930867
[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate
CID 108766993
[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930855
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931872
ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930897
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate (CID 108930745) is ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1.
What is the InChIKey of ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is SGMMDUVWZSRGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O5/c1-2-30-23(29)31-20-12-8-16(9-13-20)22(28)26-19-5-3-4-18(14-19)25-21(27)15-6-10-17(24)11-7-15/h3-14H,2H2,1H3,(H,25,27)(H,26,28).
What are the key properties of ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 422.41 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108930745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).