ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate

C24H22N2O5 — CID 108930848

IUPACethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1
InChIInChI=1S/C24H22N2O5/c1-3-30-24(29)31-20-13-11-17(12-14-20)22(27)25-18-8-6-9-19(15-18)26-23(28)21-10-5-4-7-16(21)2/h4-15H,3H2,1-2H3,(H,25,27)(H,26,28)
InChIKeySURRRIQGERSKJL-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.03
Rot. Bonds6

About ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108930848) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108930848
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Nameethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1
InChIInChI=1S/C24H22N2O5/c1-3-30-24(29)31-20-13-11-17(12-14-20)22(27)25-18-8-6-9-19(15-18)26-23(28)21-10-5-4-7-16(21)2/h4-15H,3H2,1-2H3,(H,25,27)(H,26,28)
InChIKeySURRRIQGERSKJL-UHFFFAOYSA-N
XLogP5.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.03
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-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
ethyl [4-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930854
ethyl [4-[[4-[(2-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930579
ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930737
ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108930824
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936
ethyl [4-[[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930867
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932363
[4-[[3-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931907
[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930855

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate (CID 108930848) is ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1.
What is the InChIKey of ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is SURRRIQGERSKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-3-30-24(29)31-20-13-11-17(12-14-20)22(27)25-18-8-6-9-19(15-18)26-23(28)21-10-5-4-7-16(21)2/h4-15H,3H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 418.45 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108930848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).