[4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate

C26H23ClN2O5 — CID 108931818

IUPAC[4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)/C=C/c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H23ClN2O5/c1-2-33-26(32)34-22-13-11-19(12-14-22)25(31)28-17-20-7-3-4-9-23(20)29-24(30)15-10-18-6-5-8-21(27)16-18/h3-16H,2,17H2,1H3,(H,28,31)(H,29,30)/b15-10+
InChIKeyQHKMNCWYSFOSII-XNTDXEJSSA-N
MW478.93 g/mol
LogP5.46
Rot. Bonds8

About [4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate

[4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108931818) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is [4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108931818
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name[4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)/C=C/c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H23ClN2O5/c1-2-33-26(32)34-22-13-11-19(12-14-22)25(31)28-17-20-7-3-4-9-23(20)29-24(30)15-10-18-6-5-8-21(27)16-18/h3-16H,2,17H2,1H3,(H,28,31)(H,29,30)/b15-10+
InChIKeyQHKMNCWYSFOSII-XNTDXEJSSA-N
XLogP5.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931095
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501
[4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931608
[4-[[2-[[(4-ethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931575
ethyl [4-[[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931753
ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931664
ethyl [4-[[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931742
[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931734
[4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931443
ethyl [4-[[2-[[[(E)-3-methylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931861
ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930897

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (CID 108931818) is [4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)/C=C/c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is QHKMNCWYSFOSII-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-2-33-26(32)34-22-13-11-19(12-14-22)25(31)28-17-20-7-3-4-9-23(20)29-24(30)15-10-18-6-5-8-21(27)16-18/h3-16H,2,17H2,1H3,(H,28,31)(H,29,30)/b15-10+.
What are the key properties of [4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
[4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 478.93 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).