methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C16H18ClNO3 — CID 15649949

IUPACmethyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(NCc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C16H18ClNO3/c1-10-7-13(8-14(19)15(10)16(20)21-2)18-9-11-3-5-12(17)6-4-11/h3-6,8,10,15,18H,7,9H2,1-2H3
InChIKeyHBNRNYKKSCKRIS-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.71
Rot. Bonds4

About methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 15649949) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID15649949
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Namemethyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(NCc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C16H18ClNO3/c1-10-7-13(8-14(19)15(10)16(20)21-2)18-9-11-3-5-12(17)6-4-11/h3-6,8,10,15,18H,7,9H2,1-2H3
InChIKeyHBNRNYKKSCKRIS-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 15649949) is methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(NCc2ccc(Cl)cc2)CC1C.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is HBNRNYKKSCKRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-10-7-13(8-14(19)15(10)16(20)21-2)18-9-11-3-5-12(17)6-4-11/h3-6,8,10,15,18H,7,9H2,1-2H3.
What are the key properties of methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15649949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).