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

C26H25ClN2O5 — CID 108931397

IUPAC[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)CCc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H25ClN2O5/c1-2-33-26(32)34-22-14-9-20(10-15-22)25(31)28-17-18-7-12-21(13-8-18)29-24(30)16-11-19-5-3-4-6-23(19)27/h3-10,12-15H,2,11,16-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyYJUJMFAWWSIJBK-UHFFFAOYSA-N
MW480.95 g/mol
LogP5.38
Rot. Bonds9

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

[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108931397) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108931397
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)CCc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H25ClN2O5/c1-2-33-26(32)34-22-14-9-20(10-15-22)25(31)28-17-18-7-12-21(13-8-18)29-24(30)16-11-19-5-3-4-6-23(19)27/h3-10,12-15H,2,11,16-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyYJUJMFAWWSIJBK-UHFFFAOYSA-N
XLogP5.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 55.38
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-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930688
[4-[[4-[(2-chlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931169
ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931413
[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931068
[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932149
ethyl [4-[[4-[(2-methoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931327
[4-[[4-[(2,2-diphenylacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931139
[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl] ethyl carbonate
CID 108865473
[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931382
[4-[[4-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931153
ethyl [4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932119

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (CID 108931397) is [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)CCc3ccccc3Cl)cc2)cc1.
What is the InChIKey of [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is YJUJMFAWWSIJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-2-33-26(32)34-22-14-9-20(10-15-22)25(31)28-17-18-7-12-21(13-8-18)29-24(30)16-11-19-5-3-4-6-23(19)27/h3-10,12-15H,2,11,16-17H2,1H3,(H,28,31)(H,29,30).
What are the key properties of [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 480.95 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).