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

C16H18ClNO3 — CID 15649931

IUPACmethyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1(C)C
InChIInChI=1S/C16H18ClNO3/c1-16(2)9-12(8-13(19)14(16)15(20)21-3)18-11-6-4-10(17)5-7-11/h4-8,14,18H,9H2,1-3H3
InChIKeyZTRDFGSAGPZNFX-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.42
Rot. Bonds3

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

methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 15649931) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID15649931
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Namemethyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1(C)C
InChIInChI=1S/C16H18ClNO3/c1-16(2)9-12(8-13(19)14(16)15(20)21-3)18-11-6-4-10(17)5-7-11/h4-8,14,18H,9H2,1-3H3
InChIKeyZTRDFGSAGPZNFX-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (CID 15649931) is methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1(C)C.
What is the InChIKey of methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is ZTRDFGSAGPZNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-16(2)9-12(8-13(19)14(16)15(20)21-3)18-11-6-4-10(17)5-7-11/h4-8,14,18H,9H2,1-3H3.
What are the key properties of methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloroanilino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15649931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).