dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol

C30H35N3O5 — CID 54516189

IUPACdibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCC.Cc1cc(C)c(O)c(-n2n3c4ccccc4n23)c1
InChIInChI=1S/C16H22O4.C14H13N3O/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-9-7-10(2)14(18)13(8-9)17-15-11-5-3-4-6-12(11)16(15)17/h7-10H,3-6,11-12H2,1-2H3;3-8,18H,1-2H3
InChIKeyYMOWYNFDABIDIF-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.34
Rot. Bonds9

About dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol

dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol (PubChem CID 54516189) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol.

Molecular Properties

Compound Namedibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol
PubChem CID54516189
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Namedibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCC.Cc1cc(C)c(O)c(-n2n3c4ccccc4n23)c1
InChIInChI=1S/C16H22O4.C14H13N3O/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-9-7-10(2)14(18)13(8-9)17-15-11-5-3-4-6-12(11)16(15)17/h7-10H,3-6,11-12H2,1-2H3;3-8,18H,1-2H3
InChIKeyYMOWYNFDABIDIF-UHFFFAOYSA-N
XLogP6.34
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
2-heptoxycarbonylbenzoate
CID 122715476
2-undecoxycarbonylbenzoate
CID 18752402

Frequently Asked Questions

What is the IUPAC name of dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol?
The IUPAC name of dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol (CID 54516189) is dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol.
What is the SMILES notation for dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol?
The canonical SMILES for dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol is CCCCOC(=O)c1ccccc1C(=O)OCCCC.Cc1cc(C)c(O)c(-n2n3c4ccccc4n23)c1.
What is the InChIKey of dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol?
The InChIKey is YMOWYNFDABIDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C14H13N3O/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-9-7-10(2)14(18)13(8-9)17-15-11-5-3-4-6-12(11)16(15)17/h7-10H,3-6,11-12H2,1-2H3;3-8,18H,1-2H3.
What are the key properties of dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol?
dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol has a molecular weight of 517.63 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl benzene-1,2-dicarboxylate;2,4-dimethyl-6-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol is sourced from PubChem (CID 54516189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).