4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

C31H39Cl2N3O3 — CID 78035344

IUPAC4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
SMILESCCCCN1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2C(CCC(C)(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H39Cl2N3O3/c1-5-6-15-35-16-13-31(14-17-35)34-27(23-18-24(32)20-25(33)19-23)28(37)36(31)26(11-12-30(2,3)4)21-7-9-22(10-8-21)29(38)39/h7-10,18-20,26H,5-6,11-17H2,1-4H3,(H,38,39)
InChIKeyIXKPTXTWDZACDF-UHFFFAOYSA-N
MW572.58 g/mol
LogP7.48
Rot. Bonds9

About 4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid

4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (PubChem CID 78035344) has the molecular formula C31H39Cl2N3O3 and a molecular weight of 572.58 g/mol. Its IUPAC name is 4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
PubChem CID78035344
Molecular FormulaC31H39Cl2N3O3
Molecular Weight572.58 g/mol
Exact Mass571.24
IUPAC Name4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
SMILESCCCCN1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2C(CCC(C)(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H39Cl2N3O3/c1-5-6-15-35-16-13-31(14-17-35)34-27(23-18-24(32)20-25(33)19-23)28(37)36(31)26(11-12-30(2,3)4)21-7-9-22(10-8-21)29(38)39/h7-10,18-20,26H,5-6,11-17H2,1-4H3,(H,38,39)
InChIKeyIXKPTXTWDZACDF-UHFFFAOYSA-N
XLogP7.48
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
The IUPAC name of 4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (CID 78035344) is 4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.
What is the SMILES notation for 4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
The canonical SMILES for 4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is CCCCN1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2C(CCC(C)(C)C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
The InChIKey is IXKPTXTWDZACDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N3O3/c1-5-6-15-35-16-13-31(14-17-35)34-27(23-18-24(32)20-25(33)19-23)28(37)36(31)26(11-12-30(2,3)4)21-7-9-22(10-8-21)29(38)39/h7-10,18-20,26H,5-6,11-17H2,1-4H3,(H,38,39).
What are the key properties of 4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid has a molecular weight of 572.58 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 78035344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).