1,2,3,9,10-pentamethoxybenzo[a]heptalene

C21H22O5 — CID 15241078

IUPAC1,2,3,9,10-pentamethoxybenzo[a]heptalene
SMILESCOC1=C(OC)C=C2C=CC=c3cc(OC)c(OC)c(OC)c3=C2C=C1
InChIInChI=1S/C21H22O5/c1-22-16-10-9-15-13(11-17(16)23-2)7-6-8-14-12-18(24-3)20(25-4)21(26-5)19(14)15/h6-12H,1-5H3
InChIKeyJSWBUBOOOIAOLK-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.21
Rot. Bonds5

About 1,2,3,9,10-pentamethoxybenzo[a]heptalene

1,2,3,9,10-pentamethoxybenzo[a]heptalene (PubChem CID 15241078) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 1,2,3,9,10-pentamethoxybenzo[a]heptalene.

Molecular Properties

Compound Name1,2,3,9,10-pentamethoxybenzo[a]heptalene
PubChem CID15241078
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name1,2,3,9,10-pentamethoxybenzo[a]heptalene
SMILESCOC1=C(OC)C=C2C=CC=c3cc(OC)c(OC)c(OC)c3=C2C=C1
InChIInChI=1S/C21H22O5/c1-22-16-10-9-15-13(11-17(16)23-2)7-6-8-14-12-18(24-3)20(25-4)21(26-5)19(14)15/h6-12H,1-5H3
InChIKeyJSWBUBOOOIAOLK-UHFFFAOYSA-N
XLogP2.21
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,9,10-pentamethoxybenzo[a]heptalene?
The IUPAC name of 1,2,3,9,10-pentamethoxybenzo[a]heptalene (CID 15241078) is 1,2,3,9,10-pentamethoxybenzo[a]heptalene.
What is the SMILES notation for 1,2,3,9,10-pentamethoxybenzo[a]heptalene?
The canonical SMILES for 1,2,3,9,10-pentamethoxybenzo[a]heptalene is COC1=C(OC)C=C2C=CC=c3cc(OC)c(OC)c(OC)c3=C2C=C1.
What is the InChIKey of 1,2,3,9,10-pentamethoxybenzo[a]heptalene?
The InChIKey is JSWBUBOOOIAOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-22-16-10-9-15-13(11-17(16)23-2)7-6-8-14-12-18(24-3)20(25-4)21(26-5)19(14)15/h6-12H,1-5H3.
What are the key properties of 1,2,3,9,10-pentamethoxybenzo[a]heptalene?
1,2,3,9,10-pentamethoxybenzo[a]heptalene has a molecular weight of 354.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,9,10-pentamethoxybenzo[a]heptalene is sourced from PubChem (CID 15241078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).