diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate

C26H28O4 — CID 11036889

IUPACdiethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate
SMILESCCCCc1ccc(-c2ccc3c(C(=O)OCC)cc(C(=O)OCC)c-3cc2)cc1
InChIInChI=1S/C26H28O4/c1-4-7-8-18-9-11-19(12-10-18)20-13-15-21-22(16-14-20)24(26(28)30-6-3)17-23(21)25(27)29-5-2/h9-17H,4-8H2,1-3H3
InChIKeyJFHULTDWQRFFLR-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.15
Rot. Bonds8

About diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate

diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate (PubChem CID 11036889) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate
PubChem CID11036889
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Namediethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate
SMILESCCCCc1ccc(-c2ccc3c(C(=O)OCC)cc(C(=O)OCC)c-3cc2)cc1
InChIInChI=1S/C26H28O4/c1-4-7-8-18-9-11-19(12-10-18)20-13-15-21-22(16-14-20)24(26(28)30-6-3)17-23(21)25(27)29-5-2/h9-17H,4-8H2,1-3H3
InChIKeyJFHULTDWQRFFLR-UHFFFAOYSA-N
XLogP6.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
CID 170885040
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
ethyl 4-octylbenzoate
CID 19591720
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate
CID 15564026
1-(4-butylphenyl)-4-[4-[4-[4-[4-(4-butylphenyl)-3-propylphenyl]phenyl]phenyl]phenyl]-2-propylbenzene
CID 158517315
diethyl 2-(4-butylphenyl)propanedioate
CID 14527868
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281

Frequently Asked Questions

What is the IUPAC name of diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate (CID 11036889) is diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate is CCCCc1ccc(-c2ccc3c(C(=O)OCC)cc(C(=O)OCC)c-3cc2)cc1.
What is the InChIKey of diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate?
The InChIKey is JFHULTDWQRFFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-4-7-8-18-9-11-19(12-10-18)20-13-15-21-22(16-14-20)24(26(28)30-6-3)17-23(21)25(27)29-5-2/h9-17H,4-8H2,1-3H3.
What are the key properties of diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate?
diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate has a molecular weight of 404.51 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate is sourced from PubChem (CID 11036889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).