methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate

C17H14Cl2N2O3 — CID 55804764

IUPACmethyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)C=Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H14Cl2N2O3/c1-24-17(23)21-12-7-5-11(6-8-12)20-16(22)10-9-13-14(18)3-2-4-15(13)19/h2-10H,1H3,(H,20,22)(H,21,23)
InChIKeyPOVIZPFWHFDUPH-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.82
Rot. Bonds4

About methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate

methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate (PubChem CID 55804764) has the molecular formula C17H14Cl2N2O3 and a molecular weight of 365.22 g/mol. Its IUPAC name is methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate
PubChem CID55804764
Molecular FormulaC17H14Cl2N2O3
Molecular Weight365.22 g/mol
Exact Mass364.04
IUPAC Namemethyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)C=Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H14Cl2N2O3/c1-24-17(23)21-12-7-5-11(6-8-12)20-16(22)10-9-13-14(18)3-2-4-15(13)19/h2-10H,1H3,(H,20,22)(H,21,23)
InChIKeyPOVIZPFWHFDUPH-UHFFFAOYSA-N
XLogP4.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 3575829
3-(2,6-dichlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 732081
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 6282671
3-(2,6-dichlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 5211022
3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 4110930
(E)-3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 6012467
3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 4198574
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
(E)-3-(2,6-dichlorophenyl)-N-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 26877037
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
(E)-3-(2-chlorophenyl)-N-[4-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenoxy]phenyl]prop-2-enamide
CID 6242476
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27666802

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate (CID 55804764) is methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)C=Cc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate?
The InChIKey is POVIZPFWHFDUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3/c1-24-17(23)21-12-7-5-11(6-8-12)20-16(22)10-9-13-14(18)3-2-4-15(13)19/h2-10H,1H3,(H,20,22)(H,21,23).
What are the key properties of methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate?
methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate has a molecular weight of 365.22 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate is sourced from PubChem (CID 55804764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).