ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C16H18FNO3 — CID 15649936

IUPACethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1C
InChIInChI=1S/C16H18FNO3/c1-3-21-16(20)15-10(2)8-13(9-14(15)19)18-12-6-4-11(17)5-7-12/h4-7,9-10,15,18H,3,8H2,1-2H3
InChIKeyTWHGNSLBXAFVTC-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.91
Rot. Bonds4

About ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 15649936) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID15649936
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Nameethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1C
InChIInChI=1S/C16H18FNO3/c1-3-21-16(20)15-10(2)8-13(9-14(15)19)18-12-6-4-11(17)5-7-12/h4-7,9-10,15,18H,3,8H2,1-2H3
InChIKeyTWHGNSLBXAFVTC-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.91
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 ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 15649936) is ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1C.
What is the InChIKey of ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is TWHGNSLBXAFVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-3-21-16(20)15-10(2)8-13(9-14(15)19)18-12-6-4-11(17)5-7-12/h4-7,9-10,15,18H,3,8H2,1-2H3.
What are the key properties of ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 291.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15649936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).