methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

C21H19F2NO4 — CID 3621608

IUPACmethyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccc(OC)cc1
InChIInChI=1S/C21H19F2NO4/c1-27-15-6-3-12(4-7-15)16-10-14(11-19(25)20(16)21(26)28-2)24-18-8-5-13(22)9-17(18)23/h3-9,11,16,20,24H,10H2,1-2H3
InChIKeyRAJVALZDSQTAET-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.82
Rot. Bonds5

About methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate

methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 3621608) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID3621608
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Namemethyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccc(OC)cc1
InChIInChI=1S/C21H19F2NO4/c1-27-15-6-3-12(4-7-15)16-10-14(11-19(25)20(16)21(26)28-2)24-18-8-5-13(22)9-17(18)23/h3-9,11,16,20,24H,10H2,1-2H3
InChIKeyRAJVALZDSQTAET-UHFFFAOYSA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 3621608) is methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccc(OC)cc1.
What is the InChIKey of methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is RAJVALZDSQTAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-27-15-6-3-12(4-7-15)16-10-14(11-19(25)20(16)21(26)28-2)24-18-8-5-13(22)9-17(18)23/h3-9,11,16,20,24H,10H2,1-2H3.
What are the key properties of methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate?
methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 387.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-difluoroanilino)-6-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3621608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).