phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate

C29H33FO2 — CID 54001558

IUPACphenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate
SMILESC=C(C(C)=C(F)c1ccc(C(=O)Oc2ccccc2)cc1CC)C1=C(C)CCCC1(C)C
InChIInChI=1S/C29H33FO2/c1-7-22-18-23(28(31)32-24-13-9-8-10-14-24)15-16-25(22)27(30)21(4)20(3)26-19(2)12-11-17-29(26,5)6/h8-10,13-16,18H,3,7,11-12,17H2,1-2,4-6H3
InChIKeyKLZIFVPXUCPCNO-UHFFFAOYSA-N
MW432.58 g/mol
LogP8.25
Rot. Bonds6

About phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate

phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate (PubChem CID 54001558) has the molecular formula C29H33FO2 and a molecular weight of 432.58 g/mol. Its IUPAC name is phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate.

Molecular Properties

Compound Namephenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate
PubChem CID54001558
Molecular FormulaC29H33FO2
Molecular Weight432.58 g/mol
Exact Mass432.25
IUPAC Namephenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate
SMILESC=C(C(C)=C(F)c1ccc(C(=O)Oc2ccccc2)cc1CC)C1=C(C)CCCC1(C)C
InChIInChI=1S/C29H33FO2/c1-7-22-18-23(28(31)32-24-13-9-8-10-14-24)15-16-25(22)27(30)21(4)20(3)26-19(2)12-11-17-29(26,5)6/h8-10,13-16,18H,3,7,11-12,17H2,1-2,4-6H3
InChIKeyKLZIFVPXUCPCNO-UHFFFAOYSA-N
XLogP8.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate?
The IUPAC name of phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate (CID 54001558) is phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate.
What is the SMILES notation for phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate?
The canonical SMILES for phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate is C=C(C(C)=C(F)c1ccc(C(=O)Oc2ccccc2)cc1CC)C1=C(C)CCCC1(C)C.
What is the InChIKey of phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate?
The InChIKey is KLZIFVPXUCPCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO2/c1-7-22-18-23(28(31)32-24-13-9-8-10-14-24)15-16-25(22)27(30)21(4)20(3)26-19(2)12-11-17-29(26,5)6/h8-10,13-16,18H,3,7,11-12,17H2,1-2,4-6H3.
What are the key properties of phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate?
phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate has a molecular weight of 432.58 g/mol, XLogP of 8.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-ethyl-4-[1-fluoro-2-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoate is sourced from PubChem (CID 54001558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).