methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C20H17F2NO3 — CID 4015890

IUPACmethyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccccc1
InChIInChI=1S/C20H17F2NO3/c1-26-20(25)19-15(12-5-3-2-4-6-12)10-14(11-18(19)24)23-17-8-7-13(21)9-16(17)22/h2-9,11,15,19,23H,10H2,1H3
InChIKeyDKJPKGHUDWMGTE-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.81
Rot. Bonds4

About methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 4015890) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID4015890
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namemethyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccccc1
InChIInChI=1S/C20H17F2NO3/c1-26-20(25)19-15(12-5-3-2-4-6-12)10-14(11-18(19)24)23-17-8-7-13(21)9-16(17)22/h2-9,11,15,19,23H,10H2,1H3
InChIKeyDKJPKGHUDWMGTE-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.81
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-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 4015890) is methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccccc1.
What is the InChIKey of methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is DKJPKGHUDWMGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3/c1-26-20(25)19-15(12-5-3-2-4-6-12)10-14(11-18(19)24)23-17-8-7-13(21)9-16(17)22/h2-9,11,15,19,23H,10H2,1H3.
What are the key properties of methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-difluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4015890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).