4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol

C35H53F2NO4 — CID 156810975

IUPAC4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol
SMILESC=C/C(=C\c1cc(CCCC)n(-c2ccc(C(=O)O)cc2)c1C(C)C)C(C)=O.CCCC(F)(F)CCC(C)C.CCO
InChIInChI=1S/C24H29NO3.C9H18F2.C2H6O/c1-6-8-9-22-15-20(14-18(7-2)17(5)26)23(16(3)4)25(22)21-12-10-19(11-13-21)24(27)28;1-4-6-9(10,11)7-5-8(2)3;1-2-3/h7,10-16H,2,6,8-9H2,1,3-5H3,(H,27,28);8H,4-7H2,1-3H3;3H,2H2,1H3/b18-14+;;
InChIKeyNTAZZQYFTZEYLL-RAIISBKQSA-N
MW589.81 g/mol
LogP9.66
Rot. Bonds14

About 4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol

4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol (PubChem CID 156810975) has the molecular formula C35H53F2NO4 and a molecular weight of 589.81 g/mol. Its IUPAC name is 4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol.

Molecular Properties

Compound Name4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol
PubChem CID156810975
Molecular FormulaC35H53F2NO4
Molecular Weight589.81 g/mol
Exact Mass589.39
IUPAC Name4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol
SMILESC=C/C(=C\c1cc(CCCC)n(-c2ccc(C(=O)O)cc2)c1C(C)C)C(C)=O.CCCC(F)(F)CCC(C)C.CCO
InChIInChI=1S/C24H29NO3.C9H18F2.C2H6O/c1-6-8-9-22-15-20(14-18(7-2)17(5)26)23(16(3)4)25(22)21-12-10-19(11-13-21)24(27)28;1-4-6-9(10,11)7-5-8(2)3;1-2-3/h7,10-16H,2,6,8-9H2,1,3-5H3,(H,27,28);8H,4-7H2,1-3H3;3H,2H2,1H3/b18-14+;;
InChIKeyNTAZZQYFTZEYLL-RAIISBKQSA-N
XLogP9.66
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.81
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol?
The IUPAC name of 4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol (CID 156810975) is 4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol.
What is the SMILES notation for 4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol?
The canonical SMILES for 4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol is C=C/C(=C\c1cc(CCCC)n(-c2ccc(C(=O)O)cc2)c1C(C)C)C(C)=O.CCCC(F)(F)CCC(C)C.CCO.
What is the InChIKey of 4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol?
The InChIKey is NTAZZQYFTZEYLL-RAIISBKQSA-N. The full InChI is InChI=1S/C24H29NO3.C9H18F2.C2H6O/c1-6-8-9-22-15-20(14-18(7-2)17(5)26)23(16(3)4)25(22)21-12-10-19(11-13-21)24(27)28;1-4-6-9(10,11)7-5-8(2)3;1-2-3/h7,10-16H,2,6,8-9H2,1,3-5H3,(H,27,28);8H,4-7H2,1-3H3;3H,2H2,1H3/b18-14+;;.
What are the key properties of 4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol?
4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol has a molecular weight of 589.81 g/mol, XLogP of 9.66, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1E)-2-acetylbuta-1,3-dienyl]-5-butyl-2-propan-2-ylpyrrol-1-yl]benzoic acid;5,5-difluoro-2-methyloctane;ethanol is sourced from PubChem (CID 156810975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).