6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione

C34H37F3N4O4 — CID 171356366

IUPAC6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCOc1cc(OCCCC)cc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1
InChIInChI=1S/C34H37F3N4O4/c1-5-7-16-44-23-18-22(19-24(20-23)45-17-8-6-2)29-21-30(34(35,36)37)38-41(29)28-13-12-27-31-25(28)10-9-11-26(31)32(42)40(33(27)43)15-14-39(3)4/h9-13,18-21H,5-8,14-17H2,1-4H3
InChIKeyDMDMUIGMJAJHIQ-UHFFFAOYSA-N
MW622.69 g/mol
LogP7.23
Rot. Bonds13

About 6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione

6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 171356366) has the molecular formula C34H37F3N4O4 and a molecular weight of 622.69 g/mol. Its IUPAC name is 6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID171356366
Molecular FormulaC34H37F3N4O4
Molecular Weight622.69 g/mol
Exact Mass622.28
IUPAC Name6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCOc1cc(OCCCC)cc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1
InChIInChI=1S/C34H37F3N4O4/c1-5-7-16-44-23-18-22(19-24(20-23)45-17-8-6-2)29-21-30(34(35,36)37)38-41(29)28-13-12-27-31-25(28)10-9-11-26(31)32(42)40(33(27)43)15-14-39(3)4/h9-13,18-21H,5-8,14-17H2,1-4H3
InChIKeyDMDMUIGMJAJHIQ-UHFFFAOYSA-N
XLogP7.23
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (CID 171356366) is 6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is CCCCOc1cc(OCCCC)cc(-c2cc(C(F)(F)F)nn2-c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)c1.
What is the InChIKey of 6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is DMDMUIGMJAJHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N4O4/c1-5-7-16-44-23-18-22(19-24(20-23)45-17-8-6-2)29-21-30(34(35,36)37)38-41(29)28-13-12-27-31-25(28)10-9-11-26(31)32(42)40(33(27)43)15-14-39(3)4/h9-13,18-21H,5-8,14-17H2,1-4H3.
What are the key properties of 6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 622.69 g/mol, XLogP of 7.23, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,5-dibutoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 171356366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).