methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate

C27H27NO4 — CID 11743370

IUPACmethyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C27H27NO4/c1-17(2)18-11-13-20-19(16-24(27(31)32-3)21(20)14-12-18)8-6-7-15-28-25(29)22-9-4-5-10-23(22)26(28)30/h4-5,9-14,16-17H,6-8,15H2,1-3H3
InChIKeyZEJQVFQJSVSWTA-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.32
Rot. Bonds7

About methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate

methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate (PubChem CID 11743370) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate
PubChem CID11743370
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Namemethyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C27H27NO4/c1-17(2)18-11-13-20-19(16-24(27(31)32-3)21(20)14-12-18)8-6-7-15-28-25(29)22-9-4-5-10-23(22)26(28)30/h4-5,9-14,16-17H,6-8,15H2,1-3H3
InChIKeyZEJQVFQJSVSWTA-UHFFFAOYSA-N
XLogP5.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate
CID 10479894
methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate
CID 10084626
methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate
CID 11778695
methyl 3-(4-hydroxybutyl)azulene-1-carboxylate
CID 10106569
methyl 5-bromo-2-[5-(1,3-dioxoisoindol-2-yl)pentan-2-yloxy]benzoate
CID 135304376
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
CID 18120560
(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8908855
methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate
CID 15020264
2-(2-heptyl-4-propan-2-ylphenyl)phenol
CID 152650240
3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate
CID 8538518
dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate
CID 2682990

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate?
The IUPAC name of methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate (CID 11743370) is methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate.
What is the SMILES notation for methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate?
The canonical SMILES for methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate is COC(=O)c1cc(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(C(C)C)ccc1-2.
What is the InChIKey of methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate?
The InChIKey is ZEJQVFQJSVSWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-17(2)18-11-13-20-19(16-24(27(31)32-3)21(20)14-12-18)8-6-7-15-28-25(29)22-9-4-5-10-23(22)26(28)30/h4-5,9-14,16-17H,6-8,15H2,1-3H3.
What are the key properties of methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate?
methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate is sourced from PubChem (CID 11743370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).