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

C26H23ClN2O5 — CID 108932185

IUPAC[4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)/C=C/c3ccccc3Cl)c2)cc1
InChIInChI=1S/C26H23ClN2O5/c1-2-33-26(32)34-22-13-10-20(11-14-22)25(31)28-17-18-6-5-8-21(16-18)29-24(30)15-12-19-7-3-4-9-23(19)27/h3-16H,2,17H2,1H3,(H,28,31)(H,29,30)/b15-12+
InChIKeyIPTVOEIJRQCTNK-NTCAYCPXSA-N
MW478.93 g/mol
LogP5.46
Rot. Bonds8

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

[4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108932185) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is [4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108932185
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name[4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)/C=C/c3ccccc3Cl)c2)cc1
InChIInChI=1S/C26H23ClN2O5/c1-2-33-26(32)34-22-13-10-20(11-14-22)25(31)28-17-18-6-5-8-21(16-18)29-24(30)15-12-19-7-3-4-9-23(19)27/h3-16H,2,17H2,1H3,(H,28,31)(H,29,30)/b15-12+
InChIKeyIPTVOEIJRQCTNK-NTCAYCPXSA-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'}

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Related Compounds

[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932057
[4-[[3-[(2-cyclopentylideneacetyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108932233
ethyl [4-[[3-[[(3-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932104
ethyl [4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932119
[4-[[3-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931907
[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931918
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936
ethyl [4-[[3-[(pyridine-3-carbonylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108926226
(Z)-3-(2-chlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 2169951
[4-[[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108932142
[4-[[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931443

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (CID 108932185) is [4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)/C=C/c3ccccc3Cl)c2)cc1.
What is the InChIKey of [4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is IPTVOEIJRQCTNK-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-2-33-26(32)34-22-13-10-20(11-14-22)25(31)28-17-18-6-5-8-21(16-18)29-24(30)15-12-19-7-3-4-9-23(19)27/h3-16H,2,17H2,1H3,(H,28,31)(H,29,30)/b15-12+.
What are the key properties of [4-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
[4-[[3-[[(E)-3-(2-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-[[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108932185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).