[1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate

C35H47N3O7 — CID 75219466

IUPAC[1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1cn(C2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)nn1
InChIInChI=1S/C35H47N3O7/c1-6-7-8-9-10-11-12-13-14-15-32(40)45-23-25-22-38(37-36-25)28-18-16-24-20-31(42-3)34(43-4)35(44-5)33(24)26-17-19-30(41-2)29(39)21-27(26)28/h17,19-22,28H,6-16,18,23H2,1-5H3
InChIKeyOUJVFVGMVFNZGP-UHFFFAOYSA-N
MW621.78 g/mol
LogP6.84
Rot. Bonds17

About [1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate

[1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate (PubChem CID 75219466) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is [1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate.

Molecular Properties

Compound Name[1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate
PubChem CID75219466
Molecular FormulaC35H47N3O7
Molecular Weight621.78 g/mol
Exact Mass621.34
IUPAC Name[1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1cn(C2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)nn1
InChIInChI=1S/C35H47N3O7/c1-6-7-8-9-10-11-12-13-14-15-32(40)45-23-25-22-38(37-36-25)28-18-16-24-20-31(42-3)34(43-4)35(44-5)33(24)26-17-19-30(41-2)29(39)21-27(26)28/h17,19-22,28H,6-16,18,23H2,1-5H3
InChIKeyOUJVFVGMVFNZGP-UHFFFAOYSA-N
XLogP6.84
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate?
The IUPAC name of [1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate (CID 75219466) is [1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate.
What is the SMILES notation for [1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate?
The canonical SMILES for [1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCc1cn(C2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)nn1.
What is the InChIKey of [1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate?
The InChIKey is OUJVFVGMVFNZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O7/c1-6-7-8-9-10-11-12-13-14-15-32(40)45-23-25-22-38(37-36-25)28-18-16-24-20-31(42-3)34(43-4)35(44-5)33(24)26-17-19-30(41-2)29(39)21-27(26)28/h17,19-22,28H,6-16,18,23H2,1-5H3.
What are the key properties of [1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate?
[1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate has a molecular weight of 621.78 g/mol, XLogP of 6.84, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate is sourced from PubChem (CID 75219466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).