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

C21H20FNO3 — CID 42600185

IUPACethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccccc1
InChIInChI=1S/C21H20FNO3/c1-2-26-21(25)20-18(14-6-4-3-5-7-14)12-17(13-19(20)24)23-16-10-8-15(22)9-11-16/h3-11,13,18,20,23H,2,12H2,1H3
InChIKeyNPJMHDSJMKQRLZ-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.06
Rot. Bonds5

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

ethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 42600185) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is ethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID42600185
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Nameethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccccc1
InChIInChI=1S/C21H20FNO3/c1-2-26-21(25)20-18(14-6-4-3-5-7-14)12-17(13-19(20)24)23-16-10-8-15(22)9-11-16/h3-11,13,18,20,23H,2,12H2,1H3
InChIKeyNPJMHDSJMKQRLZ-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.06
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)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 42600185) is ethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccccc1.
What is the InChIKey of ethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is NPJMHDSJMKQRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-2-26-21(25)20-18(14-6-4-3-5-7-14)12-17(13-19(20)24)23-16-10-8-15(22)9-11-16/h3-11,13,18,20,23H,2,12H2,1H3.
What are the key properties of ethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42600185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).