N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide

C26H30FNO2 — CID 129203316

IUPACN-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide
SMILESC=C(NC(=O)c1ccc(C)cc1)/C(C)=C(\C)CC(CC)CC(=O)c1cccc(F)c1
InChIInChI=1S/C26H30FNO2/c1-6-21(15-25(29)23-8-7-9-24(27)16-23)14-18(3)19(4)20(5)28-26(30)22-12-10-17(2)11-13-22/h7-13,16,21H,5-6,14-15H2,1-4H3,(H,28,30)/b19-18+
InChIKeyAULSHGKFQVWKHJ-VHEBQXMUSA-N
MW407.53 g/mol
LogP6.40
Rot. Bonds9

About N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide

N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide (PubChem CID 129203316) has the molecular formula C26H30FNO2 and a molecular weight of 407.53 g/mol. Its IUPAC name is N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide
PubChem CID129203316
Molecular FormulaC26H30FNO2
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC NameN-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide
SMILESC=C(NC(=O)c1ccc(C)cc1)/C(C)=C(\C)CC(CC)CC(=O)c1cccc(F)c1
InChIInChI=1S/C26H30FNO2/c1-6-21(15-25(29)23-8-7-9-24(27)16-23)14-18(3)19(4)20(5)28-26(30)22-12-10-17(2)11-13-22/h7-13,16,21H,5-6,14-15H2,1-4H3,(H,28,30)/b19-18+
InChIKeyAULSHGKFQVWKHJ-VHEBQXMUSA-N
XLogP6.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide (CID 129203316) is N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide is C=C(NC(=O)c1ccc(C)cc1)/C(C)=C(\C)CC(CC)CC(=O)c1cccc(F)c1.
What is the InChIKey of N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide?
The InChIKey is AULSHGKFQVWKHJ-VHEBQXMUSA-N. The full InChI is InChI=1S/C26H30FNO2/c1-6-21(15-25(29)23-8-7-9-24(27)16-23)14-18(3)19(4)20(5)28-26(30)22-12-10-17(2)11-13-22/h7-13,16,21H,5-6,14-15H2,1-4H3,(H,28,30)/b19-18+.
What are the key properties of N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide?
N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide has a molecular weight of 407.53 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-6-ethyl-8-(3-fluorophenyl)-3,4-dimethyl-8-oxoocta-1,3-dien-2-yl]-4-methylbenzamide is sourced from PubChem (CID 129203316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).