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

C25H21ClN2O5 — CID 108931095

IUPAC[4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O5/c1-2-32-25(31)33-20-14-10-18(11-15-20)24(30)28-22-6-4-3-5-21(22)27-23(29)16-9-17-7-12-19(26)13-8-17/h3-16H,2H2,1H3,(H,27,29)(H,28,30)/b16-9+
InChIKeyBHLPTYUUQPGOBF-CXUHLZMHSA-N
MW464.91 g/mol
LogP5.78
Rot. Bonds7

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

[4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931095) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is [4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931095
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name[4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O5/c1-2-32-25(31)33-20-14-10-18(11-15-20)24(30)28-22-6-4-3-5-21(22)27-23(29)16-9-17-7-12-19(26)13-8-17/h3-16H,2H2,1H3,(H,27,29)(H,28,30)/b16-9+
InChIKeyBHLPTYUUQPGOBF-CXUHLZMHSA-N
XLogP5.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 55.78
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-[[2-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931003
[4-[[2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931818
[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931048
ethyl [4-[[2-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931057
ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930897
[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931639
ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108931042
[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931068
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 17195477
[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931073
ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929880
[4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930237

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931095) is [4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is BHLPTYUUQPGOBF-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-2-32-25(31)33-20-14-10-18(11-15-20)24(30)28-22-6-4-3-5-21(22)27-23(29)16-9-17-7-12-19(26)13-8-17/h3-16H,2H2,1H3,(H,27,29)(H,28,30)/b16-9+.
What are the key properties of [4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 464.91 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).