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

C24H31F2NO — CID 88696418

IUPAC3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide
SMILESCC1=C(/C=C/C(C)=C(\F)c2ccc(C(=O)NC(C)C)cc2F)C(C)(C)CCC1
InChIInChI=1S/C24H31F2NO/c1-15(2)27-23(28)18-10-11-19(21(25)14-18)22(26)17(4)9-12-20-16(3)8-7-13-24(20,5)6/h9-12,14-15H,7-8,13H2,1-6H3,(H,27,28)/b12-9+,22-17-
InChIKeyYPQRAMGJLRMIAX-SFBGREEXSA-N
MW387.51 g/mol
LogP6.75
Rot. Bonds5

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

3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide (PubChem CID 88696418) has the molecular formula C24H31F2NO and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide
PubChem CID88696418
Molecular FormulaC24H31F2NO
Molecular Weight387.51 g/mol
Exact Mass387.24
IUPAC Name3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide
SMILESCC1=C(/C=C/C(C)=C(\F)c2ccc(C(=O)NC(C)C)cc2F)C(C)(C)CCC1
InChIInChI=1S/C24H31F2NO/c1-15(2)27-23(28)18-10-11-19(21(25)14-18)22(26)17(4)9-12-20-16(3)8-7-13-24(20,5)6/h9-12,14-15H,7-8,13H2,1-6H3,(H,27,28)/b12-9+,22-17-
InChIKeyYPQRAMGJLRMIAX-SFBGREEXSA-N
XLogP6.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide (CID 88696418) is 3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide is CC1=C(/C=C/C(C)=C(\F)c2ccc(C(=O)NC(C)C)cc2F)C(C)(C)CCC1.
What is the InChIKey of 3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide?
The InChIKey is YPQRAMGJLRMIAX-SFBGREEXSA-N. The full InChI is InChI=1S/C24H31F2NO/c1-15(2)27-23(28)18-10-11-19(21(25)14-18)22(26)17(4)9-12-20-16(3)8-7-13-24(20,5)6/h9-12,14-15H,7-8,13H2,1-6H3,(H,27,28)/b12-9+,22-17-.
What are the key properties of 3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide?
3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide has a molecular weight of 387.51 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 88696418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).