7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene

C29H20O — CID 71619168

IUPAC7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene
SMILESCOc1ccc2ccccc2c1-c1c2ccccc2cc2c1ccc1ccccc12
InChIInChI=1S/C29H20O/c1-30-27-17-15-20-9-3-6-12-23(20)29(27)28-24-13-7-4-10-21(24)18-26-22-11-5-2-8-19(22)14-16-25(26)28/h2-18H,1H3
InChIKeyVEOYQBMPQKBZNU-UHFFFAOYSA-N
MW384.48 g/mol
LogP7.97
Rot. Bonds2

About 7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene

7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene (PubChem CID 71619168) has the molecular formula C29H20O and a molecular weight of 384.48 g/mol. Its IUPAC name is 7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene.

Molecular Properties

Compound Name7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene
PubChem CID71619168
Molecular FormulaC29H20O
Molecular Weight384.48 g/mol
Exact Mass384.15
IUPAC Name7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene
SMILESCOc1ccc2ccccc2c1-c1c2ccccc2cc2c1ccc1ccccc12
InChIInChI=1S/C29H20O/c1-30-27-17-15-20-9-3-6-12-23(20)29(27)28-24-13-7-4-10-21(24)18-26-22-11-5-2-8-19(22)14-16-25(26)28/h2-18H,1H3
InChIKeyVEOYQBMPQKBZNU-UHFFFAOYSA-N
XLogP7.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene?
The IUPAC name of 7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene (CID 71619168) is 7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene.
What is the SMILES notation for 7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene?
The canonical SMILES for 7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene is COc1ccc2ccccc2c1-c1c2ccccc2cc2c1ccc1ccccc12.
What is the InChIKey of 7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene?
The InChIKey is VEOYQBMPQKBZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O/c1-30-27-17-15-20-9-3-6-12-23(20)29(27)28-24-13-7-4-10-21(24)18-26-22-11-5-2-8-19(22)14-16-25(26)28/h2-18H,1H3.
What are the key properties of 7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene?
7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene has a molecular weight of 384.48 g/mol, XLogP of 7.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene is sourced from PubChem (CID 71619168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).