[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate

C25H23ClN2O5 — CID 108931073

IUPAC[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-20-13-11-18(12-14-20)24(30)28-22-9-4-3-8-21(22)27-23(29)15-10-17-6-5-7-19(26)16-17/h3-9,11-14,16H,2,10,15H2,1H3,(H,27,29)(H,28,30)
InChIKeyVUJROSBTYVFADQ-UHFFFAOYSA-N
MW466.92 g/mol
LogP5.70
Rot. Bonds8

About [4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931073) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is [4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931073
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-20-13-11-18(12-14-20)24(30)28-22-9-4-3-8-21(22)27-23(29)15-10-17-6-5-7-19(26)16-17/h3-9,11-14,16H,2,10,15H2,1H3,(H,27,29)(H,28,30)
InChIKeyVUJROSBTYVFADQ-UHFFFAOYSA-N
XLogP5.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 55.70
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-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate
CID 108931072
[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931068
ethyl [4-[[2-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931057
ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108931042
[4-[[2-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931003
[3-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] acetate
CID 108928122
[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931382
ethyl [4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930941
[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931048
[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930194
ethyl [4-[[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931753
[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930688

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931073) is [4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CCc2cccc(Cl)c2)cc1.
What is the InChIKey of [4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is VUJROSBTYVFADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-20-13-11-18(12-14-20)24(30)28-22-9-4-3-8-21(22)27-23(29)15-10-17-6-5-7-19(26)16-17/h3-9,11-14,16H,2,10,15H2,1H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 466.92 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).