ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate

C17H19Cl2NO3 — CID 134124647

IUPACethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C(=O)NCc2c(Cl)cccc2Cl)CCCC1
InChIInChI=1S/C17H19Cl2NO3/c1-2-23-17(22)12-7-4-3-6-11(12)16(21)20-10-13-14(18)8-5-9-15(13)19/h5,8-9H,2-4,6-7,10H2,1H3,(H,20,21)
InChIKeyQMLGVKKNAFJBFV-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.04
Rot. Bonds5

About ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate

ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate (PubChem CID 134124647) has the molecular formula C17H19Cl2NO3 and a molecular weight of 356.25 g/mol. Its IUPAC name is ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate
PubChem CID134124647
Molecular FormulaC17H19Cl2NO3
Molecular Weight356.25 g/mol
Exact Mass355.07
IUPAC Nameethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C(=O)NCc2c(Cl)cccc2Cl)CCCC1
InChIInChI=1S/C17H19Cl2NO3/c1-2-23-17(22)12-7-4-3-6-11(12)16(21)20-10-13-14(18)8-5-9-15(13)19/h5,8-9H,2-4,6-7,10H2,1H3,(H,20,21)
InChIKeyQMLGVKKNAFJBFV-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-dichlorophenyl)methylcarbamic acid
CID 77230594
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
CID 71499746
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
methyl 4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoate
CID 118562101
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
(2S)-2-amino-N-[(2,6-dichlorophenyl)methyl]propanamide
CID 66568204
ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
CID 71499745
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
ethyl 2-(propan-2-ylamino)cyclohexene-1-carboxylate
CID 15275325
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate (CID 134124647) is ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate is CCOC(=O)C1=C(C(=O)NCc2c(Cl)cccc2Cl)CCCC1.
What is the InChIKey of ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate?
The InChIKey is QMLGVKKNAFJBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO3/c1-2-23-17(22)12-7-4-3-6-11(12)16(21)20-10-13-14(18)8-5-9-15(13)19/h5,8-9H,2-4,6-7,10H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate?
ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate has a molecular weight of 356.25 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 134124647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).