ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate

C15H15Cl2NO3 — CID 154032861

IUPACethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate
SMILES[H]/N=C(\C(C(=O)OCC)=C(O)C1CC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H15Cl2NO3/c1-2-21-15(20)12(14(19)8-6-7-8)13(18)11-9(16)4-3-5-10(11)17/h3-5,8,18-19H,2,6-7H2,1H3/b14-12?,18-13-
InChIKeyJLBHWCFIBKORDY-NIMOUNLVSA-N
MW328.19 g/mol
LogP4.15
Rot. Bonds5

About ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate

ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate (PubChem CID 154032861) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate
PubChem CID154032861
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Nameethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate
SMILES[H]/N=C(\C(C(=O)OCC)=C(O)C1CC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H15Cl2NO3/c1-2-21-15(20)12(14(19)8-6-7-8)13(18)11-9(16)4-3-5-10(11)17/h3-5,8,18-19H,2,6-7H2,1H3/b14-12?,18-13-
InChIKeyJLBHWCFIBKORDY-NIMOUNLVSA-N
XLogP4.15
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(cyclopropanecarbonyl)-4-(3,4-dichloro-2-methylsulfanylphenyl)-4-hydroxy-2-iminobut-3-enoate
CID 135443794
ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate
CID 142545475
ethyl 2-chloro-6-methoxybenzenecarboximidate
CID 104817644
(E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid
CID 135856556
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
CID 11462500
ethyl 4-(cyclobutanecarboximidoyl)benzoate
CID 90334516
ethyl 2-imino-2-(4-iodophenyl)acetate
CID 146651641
ethyl 2-(5-chloro-2-hydroxyphenyl)-2-iminoacetate
CID 169171167
ethyl 2-imino-4-phenylbutanoate
CID 89001230
2-chloro-6-(2-oxobutyl)benzoic acid
CID 123235479
(2-ethoxy-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663104

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate (CID 154032861) is ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate is [H]/N=C(\C(C(=O)OCC)=C(O)C1CC1)c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate?
The InChIKey is JLBHWCFIBKORDY-NIMOUNLVSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-2-21-15(20)12(14(19)8-6-7-8)13(18)11-9(16)4-3-5-10(11)17/h3-5,8,18-19H,2,6-7H2,1H3/b14-12?,18-13-.
What are the key properties of ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate?
ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate has a molecular weight of 328.19 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 154032861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).