1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium

C31H37N2O4U- — CID 163264031

IUPAC1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium
SMILESCCCC(=O)c1cc(C)n(/C(=C\C=C(C)CC)c2ccc(OC)c(OC)c2)n1.Cc1ccc([C-]=O)cc1.[U]
InChIInChI=1S/C23H30N2O3.C8H7O.U/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;1-7-2-4-8(6-9)5-3-7;/h10-15H,7-9H2,1-6H3;2-5H,1H3;/q;-1;/b16-10?,20-12-;;
InChIKeySCLWCJSBXWXTEG-SJTUVEMXSA-N
MW739.68 g/mol
LogP6.89
Rot. Bonds10

About 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium

1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium (PubChem CID 163264031) has the molecular formula C31H37N2O4U- and a molecular weight of 739.68 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;(4-methylphenyl)methanone;uranium.

Molecular Properties

Compound Name1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium
PubChem CID163264031
Molecular FormulaC31H37N2O4U-
Molecular Weight739.68 g/mol
Exact Mass739.33
IUPAC Name1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium
SMILESCCCC(=O)c1cc(C)n(/C(=C\C=C(C)CC)c2ccc(OC)c(OC)c2)n1.Cc1ccc([C-]=O)cc1.[U]
InChIInChI=1S/C23H30N2O3.C8H7O.U/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;1-7-2-4-8(6-9)5-3-7;/h10-15H,7-9H2,1-6H3;2-5H,1H3;/q;-1;/b16-10?,20-12-;;
InChIKeySCLWCJSBXWXTEG-SJTUVEMXSA-N
XLogP6.89
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.68
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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;(4-methylphenyl)methanone;uranium?
The IUPAC name of 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) is 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium.
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;(4-methylphenyl)methanone;uranium?
The canonical SMILES for 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium is CCCC(=O)c1cc(C)n(/C(=C\C=C(C)CC)c2ccc(OC)c(OC)c2)n1.Cc1ccc([C-]=O)cc1.[U].
What is the InChIKey of 1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium?
The InChIKey is SCLWCJSBXWXTEG-SJTUVEMXSA-N. The full InChI is InChI=1S/C23H30N2O3.C8H7O.U/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;1-7-2-4-8(6-9)5-3-7;/h10-15H,7-9H2,1-6H3;2-5H,1H3;/q;-1;/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;(4-methylphenyl)methanone;uranium?
1-[1-[(1Z)-1-(3,4-dimethoxyphenyl)-4-methylhexa-1,3-dienyl]-5-methylpyrazol-3-yl]butan-1-one;(4-methylphenyl)methanone;uranium has a molecular weight of 739.68 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 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;(4-methylphenyl)methanone;uranium is sourced from PubChem (CID 163264031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).