4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol

C33H45NO4 — CID 143314265

IUPAC4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol
SMILESC=C/C=C(\C=C/C(C)c1ccc(C(=O)C(CC)CCC)cc1)NC(=O)c1ccc(CCCC)cc1.OCO
InChIInChI=1S/C32H41NO2.CH4O2/c1-6-10-13-25-15-17-29(18-16-25)32(35)33-30(12-8-3)23-14-24(5)27-19-21-28(22-20-27)31(34)26(9-4)11-7-2;2-1-3/h8,12,14-24,26H,3,6-7,9-11,13H2,1-2,4-5H3,(H,33,35);2-3H,1H2/b23-14-,30-12+;
InChIKeyHUINMUFIMWFPRR-NTLNGXDASA-N
MW519.73 g/mol
LogP7.13
Rot. Bonds14

About 4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol

4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol (PubChem CID 143314265) has the molecular formula C33H45NO4 and a molecular weight of 519.73 g/mol. Its IUPAC name is 4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol.

Molecular Properties

Compound Name4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol
PubChem CID143314265
Molecular FormulaC33H45NO4
Molecular Weight519.73 g/mol
Exact Mass519.33
IUPAC Name4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol
SMILESC=C/C=C(\C=C/C(C)c1ccc(C(=O)C(CC)CCC)cc1)NC(=O)c1ccc(CCCC)cc1.OCO
InChIInChI=1S/C32H41NO2.CH4O2/c1-6-10-13-25-15-17-29(18-16-25)32(35)33-30(12-8-3)23-14-24(5)27-19-21-28(22-20-27)31(34)26(9-4)11-7-2;2-1-3/h8,12,14-24,26H,3,6-7,9-11,13H2,1-2,4-5H3,(H,33,35);2-3H,1H2/b23-14-,30-12+;
InChIKeyHUINMUFIMWFPRR-NTLNGXDASA-N
XLogP7.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol?
The IUPAC name of 4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol (CID 143314265) is 4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol.
What is the SMILES notation for 4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol?
The canonical SMILES for 4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol is C=C/C=C(\C=C/C(C)c1ccc(C(=O)C(CC)CCC)cc1)NC(=O)c1ccc(CCCC)cc1.OCO.
What is the InChIKey of 4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol?
The InChIKey is HUINMUFIMWFPRR-NTLNGXDASA-N. The full InChI is InChI=1S/C32H41NO2.CH4O2/c1-6-10-13-25-15-17-29(18-16-25)32(35)33-30(12-8-3)23-14-24(5)27-19-21-28(22-20-27)31(34)26(9-4)11-7-2;2-1-3/h8,12,14-24,26H,3,6-7,9-11,13H2,1-2,4-5H3,(H,33,35);2-3H,1H2/b23-14-,30-12+;.
What are the key properties of 4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol?
4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol has a molecular weight of 519.73 g/mol, XLogP of 7.13, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol is sourced from PubChem (CID 143314265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).