2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide

C19H26FNO2 — CID 144509285

IUPAC2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide
SMILESC=C/C(=C\C=C\OC(CC)C(=O)NCC1C=C(F)C=CC1)CC
InChIInChI=1S/C19H26FNO2/c1-4-15(5-2)10-8-12-23-18(6-3)19(22)21-14-16-9-7-11-17(20)13-16/h4,7-8,10-13,16,18H,1,5-6,9,14H2,2-3H3,(H,21,22)/b12-8+,15-10+
InChIKeyOYFXPLBFWZEXND-AMHPPWGGSA-N
MW319.42 g/mol
LogP4.36
Rot. Bonds9

About 2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide

2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide (PubChem CID 144509285) has the molecular formula C19H26FNO2 and a molecular weight of 319.42 g/mol. Its IUPAC name is 2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide.

Molecular Properties

Compound Name2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide
PubChem CID144509285
Molecular FormulaC19H26FNO2
Molecular Weight319.42 g/mol
Exact Mass319.19
IUPAC Name2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide
SMILESC=C/C(=C\C=C\OC(CC)C(=O)NCC1C=C(F)C=CC1)CC
InChIInChI=1S/C19H26FNO2/c1-4-15(5-2)10-8-12-23-18(6-3)19(22)21-14-16-9-7-11-17(20)13-16/h4,7-8,10-13,16,18H,1,5-6,9,14H2,2-3H3,(H,21,22)/b12-8+,15-10+
InChIKeyOYFXPLBFWZEXND-AMHPPWGGSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide?
The IUPAC name of 2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide (CID 144509285) is 2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide.
What is the SMILES notation for 2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide?
The canonical SMILES for 2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide is C=C/C(=C\C=C\OC(CC)C(=O)NCC1C=C(F)C=CC1)CC.
What is the InChIKey of 2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide?
The InChIKey is OYFXPLBFWZEXND-AMHPPWGGSA-N. The full InChI is InChI=1S/C19H26FNO2/c1-4-15(5-2)10-8-12-23-18(6-3)19(22)21-14-16-9-7-11-17(20)13-16/h4,7-8,10-13,16,18H,1,5-6,9,14H2,2-3H3,(H,21,22)/b12-8+,15-10+.
What are the key properties of 2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide?
2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide has a molecular weight of 319.42 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z)-4-ethylhexa-1,3,5-trienoxy]-N-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]butanamide is sourced from PubChem (CID 144509285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).