ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C16H18ClNO3 — CID 15186908

IUPACethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2cccc(Cl)c2)CC1C
InChIInChI=1S/C16H18ClNO3/c1-3-21-16(20)15-10(2)7-13(9-14(15)19)18-12-6-4-5-11(17)8-12/h4-6,8-10,15,18H,3,7H2,1-2H3
InChIKeyLVQYEKSIKANBGR-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.42
Rot. Bonds4

About ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 15186908) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID15186908
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Nameethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2cccc(Cl)c2)CC1C
InChIInChI=1S/C16H18ClNO3/c1-3-21-16(20)15-10(2)7-13(9-14(15)19)18-12-6-4-5-11(17)8-12/h4-6,8-10,15,18H,3,7H2,1-2H3
InChIKeyLVQYEKSIKANBGR-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 15186908) is ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2cccc(Cl)c2)CC1C.
What is the InChIKey of ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is LVQYEKSIKANBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-3-21-16(20)15-10(2)7-13(9-14(15)19)18-12-6-4-5-11(17)8-12/h4-6,8-10,15,18H,3,7H2,1-2H3.
What are the key properties of ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15186908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).