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

C25H23ClN2O5 — CID 108930688

IUPAC[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(NC(=O)CCc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-21-14-7-18(8-15-21)24(30)28-20-12-10-19(11-13-20)27-23(29)16-9-17-5-3-4-6-22(17)26/h3-8,10-15H,2,9,16H2,1H3,(H,27,29)(H,28,30)
InChIKeyADEPNJHCIOKPQR-UHFFFAOYSA-N
MW466.92 g/mol
LogP5.70
Rot. Bonds8

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

[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108930688) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108930688
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(NC(=O)CCc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-21-14-7-18(8-15-21)24(30)28-20-12-10-19(11-13-20)27-23(29)16-9-17-5-3-4-6-22(17)26/h3-8,10-15H,2,9,16H2,1H3,(H,27,29)(H,28,30)
InChIKeyADEPNJHCIOKPQR-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

[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931397
[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931068
[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl] ethyl carbonate
CID 108865473
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551
ethyl [4-[[4-[(2-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930579
3-(2-chlorophenyl)-N-(4-propoxyphenyl)propanamide
CID 17179035
N-(4-butoxyphenyl)-3-(2-chlorophenyl)propanamide
CID 17179033
[4-[[4-[(2-chlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931169
N-[4-[[3-(2-chlorophenyl)propanoylamino]carbamoyl]phenyl]acetamide
CID 17179121
[4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930681
3-(2-chlorophenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]propanamide
CID 134023443
ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932149

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108930688) is [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccc(NC(=O)CCc3ccccc3Cl)cc2)cc1.
What is the InChIKey of [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is ADEPNJHCIOKPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-21-14-7-18(8-15-21)24(30)28-20-12-10-19(11-13-20)27-23(29)16-9-17-5-3-4-6-22(17)26/h3-8,10-15H,2,9,16H2,1H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[4-[3-(2-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-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).