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

C20H18FNO3 — CID 3880097

IUPACmethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccccc1
InChIInChI=1S/C20H18FNO3/c1-25-20(24)19-17(13-5-3-2-4-6-13)11-16(12-18(19)23)22-15-9-7-14(21)8-10-15/h2-10,12,17,19,22H,11H2,1H3
InChIKeyYMMJJEPPIBRKRX-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.67
Rot. Bonds4

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

methyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 3880097) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID3880097
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Namemethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccccc1
InChIInChI=1S/C20H18FNO3/c1-25-20(24)19-17(13-5-3-2-4-6-13)11-16(12-18(19)23)22-15-9-7-14(21)8-10-15/h2-10,12,17,19,22H,11H2,1H3
InChIKeyYMMJJEPPIBRKRX-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.67
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-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 3880097) is methyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccccc1.
What is the InChIKey of methyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is YMMJJEPPIBRKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-25-20(24)19-17(13-5-3-2-4-6-13)11-16(12-18(19)23)22-15-9-7-14(21)8-10-15/h2-10,12,17,19,22H,11H2,1H3.
What are the key properties of methyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
methyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3880097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).