2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one

C21H28FNO3 — CID 173408242

IUPAC2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCCC(=NOCC)C1=C(O)CC(c2cc(F)c(C)c(C)c2C)CC1=O
InChIInChI=1S/C21H28FNO3/c1-6-8-18(23-26-7-2)21-19(24)9-15(10-20(21)25)16-11-17(22)14(5)12(3)13(16)4/h11,15,24H,6-10H2,1-5H3
InChIKeyJDZLYBNVVKROQO-UHFFFAOYSA-N
MW361.46 g/mol
LogP5.20
Rot. Bonds6

About 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one

2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 173408242) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID173408242
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCCC(=NOCC)C1=C(O)CC(c2cc(F)c(C)c(C)c2C)CC1=O
InChIInChI=1S/C21H28FNO3/c1-6-8-18(23-26-7-2)21-19(24)9-15(10-20(21)25)16-11-17(22)14(5)12(3)13(16)4/h11,15,24H,6-10H2,1-5H3
InChIKeyJDZLYBNVVKROQO-UHFFFAOYSA-N
XLogP5.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one (CID 173408242) is 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one is CCCC(=NOCC)C1=C(O)CC(c2cc(F)c(C)c(C)c2C)CC1=O.
What is the InChIKey of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is JDZLYBNVVKROQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-6-8-18(23-26-7-2)21-19(24)9-15(10-20(21)25)16-11-17(22)14(5)12(3)13(16)4/h11,15,24H,6-10H2,1-5H3.
What are the key properties of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one?
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 361.46 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 173408242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).