3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide

C31H46FNO2 — CID 88696133

IUPAC3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc(/C(F)=C(C)/C=C/C2=C(C)CCCC2(C)C)c(OCC)c1
InChIInChI=1S/C31H46FNO2/c1-7-9-10-11-12-13-21-33-30(34)25-17-18-26(28(22-25)35-8-2)29(32)24(4)16-19-27-23(3)15-14-20-31(27,5)6/h16-19,22H,7-15,20-21H2,1-6H3,(H,33,34)/b19-16+,29-24-
InChIKeyXLXWDCJAHLWXBZ-MPTLWAPUSA-N
MW483.71 g/mol
LogP8.96
Rot. Bonds13

About 3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide

3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide (PubChem CID 88696133) has the molecular formula C31H46FNO2 and a molecular weight of 483.71 g/mol. Its IUPAC name is 3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide.

Molecular Properties

Compound Name3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide
PubChem CID88696133
Molecular FormulaC31H46FNO2
Molecular Weight483.71 g/mol
Exact Mass483.35
IUPAC Name3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc(/C(F)=C(C)/C=C/C2=C(C)CCCC2(C)C)c(OCC)c1
InChIInChI=1S/C31H46FNO2/c1-7-9-10-11-12-13-21-33-30(34)25-17-18-26(28(22-25)35-8-2)29(32)24(4)16-19-27-23(3)15-14-20-31(27,5)6/h16-19,22H,7-15,20-21H2,1-6H3,(H,33,34)/b19-16+,29-24-
InChIKeyXLXWDCJAHLWXBZ-MPTLWAPUSA-N
XLogP8.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.71
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3-methoxy-N,N-dimethylbenzamide
CID 88696645
N-butyl-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzamide
CID 21275511
N-butyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-benzothiophene-6-carboxamide
CID 54048073
4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 13489919
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293037
2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
CID 101293122

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide?
The IUPAC name of 3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide (CID 88696133) is 3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide.
What is the SMILES notation for 3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide?
The canonical SMILES for 3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide is CCCCCCCCNC(=O)c1ccc(/C(F)=C(C)/C=C/C2=C(C)CCCC2(C)C)c(OCC)c1.
What is the InChIKey of 3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide?
The InChIKey is XLXWDCJAHLWXBZ-MPTLWAPUSA-N. The full InChI is InChI=1S/C31H46FNO2/c1-7-9-10-11-12-13-21-33-30(34)25-17-18-26(28(22-25)35-8-2)29(32)24(4)16-19-27-23(3)15-14-20-31(27,5)6/h16-19,22H,7-15,20-21H2,1-6H3,(H,33,34)/b19-16+,29-24-.
What are the key properties of 3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide?
3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide has a molecular weight of 483.71 g/mol, XLogP of 8.96, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-octylbenzamide is sourced from PubChem (CID 88696133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).