1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid

C31H37FN2O5 — CID 163264730

IUPAC1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid
SMILESCCCC(=O)c1cc(C)n(/C(=C\C=C(C)CC)c2ccc(OC)c(OC)c2)n1.Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C23H30N2O3.C8H7FO2/c1-7-9-21(26)19-14-17(4)25(24-19)20(12-10-16(3)8-2)18-11-13-22(27-5)23(15-18)28-6;1-5-2-3-6(8(10)11)4-7(5)9/h10-15H,7-9H2,1-6H3;2-4H,1H3,(H,10,11)/b16-10?,20-12-;
InChIKeyABRJNODQVBWTOU-KXFIHNCJSA-N
MW536.64 g/mol
LogP7.27
Rot. Bonds10

About 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid

1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid (PubChem CID 163264730) has the molecular formula C31H37FN2O5 and a molecular weight of 536.64 g/mol. Its IUPAC name is 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid
PubChem CID163264730
Molecular FormulaC31H37FN2O5
Molecular Weight536.64 g/mol
Exact Mass536.27
IUPAC Name1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid
SMILESCCCC(=O)c1cc(C)n(/C(=C\C=C(C)CC)c2ccc(OC)c(OC)c2)n1.Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C23H30N2O3.C8H7FO2/c1-7-9-21(26)19-14-17(4)25(24-19)20(12-10-16(3)8-2)18-11-13-22(27-5)23(15-18)28-6;1-5-2-3-6(8(10)11)4-7(5)9/h10-15H,7-9H2,1-6H3;2-4H,1H3,(H,10,11)/b16-10?,20-12-;
InChIKeyABRJNODQVBWTOU-KXFIHNCJSA-N
XLogP7.27
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium
CID 163264031
carbanide;1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(3,4-dimethylphenyl)methanone;propane;uranium(2+)
CID 163264625
1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylpenta-1,3-dienyl]-5-methylpyrazol-3-amine
CID 167035571
cyclobutadienyl-[1-[(1Z)-1-(4-methoxy-3-methylphenyl)buta-1,3-dienyl]-5-methylpyrazol-3-yl]methanone
CID 163264797
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-[(1Z)-1-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-N,N,5-tripropylpyrazole-3-carboxamide
CID 163264568
N-[2-[(4-ethoxy-3-methoxybenzoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 33328596
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
CID 168958353
3-(3,5-dimethylpyrazol-1-yl)-4-methoxybenzoic acid
CID 71308083
3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid
CID 28604637
4-(4-ethyl-5-fluoro-2-methoxyphenoxy)-3-fluorobenzoic acid
CID 67116046
[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 71186773

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid?
The IUPAC name of 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid (CID 163264730) is 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid?
The canonical SMILES for 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid is CCCC(=O)c1cc(C)n(/C(=C\C=C(C)CC)c2ccc(OC)c(OC)c2)n1.Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid?
The InChIKey is ABRJNODQVBWTOU-KXFIHNCJSA-N. The full InChI is InChI=1S/C23H30N2O3.C8H7FO2/c1-7-9-21(26)19-14-17(4)25(24-19)20(12-10-16(3)8-2)18-11-13-22(27-5)23(15-18)28-6;1-5-2-3-6(8(10)11)4-7(5)9/h10-15H,7-9H2,1-6H3;2-4H,1H3,(H,10,11)/b16-10?,20-12-;.
What are the key properties of 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid?
1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid has a molecular weight of 536.64 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;3-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 163264730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).