1-propoxybenzo[a]anthracene

C21H18O — CID 172691027

IUPAC1-propoxybenzo[a]anthracene
SMILESCCCOc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C21H18O/c1-2-12-22-20-9-5-8-15-10-11-18-13-16-6-3-4-7-17(16)14-19(18)21(15)20/h3-11,13-14H,2,12H2,1H3
InChIKeyBRIBUBVNYWCALI-UHFFFAOYSA-N
MW286.37 g/mol
LogP5.93
Rot. Bonds3

About 1-propoxybenzo[a]anthracene

1-propoxybenzo[a]anthracene (PubChem CID 172691027) has the molecular formula C21H18O and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-propoxybenzo[a]anthracene.

Molecular Properties

Compound Name1-propoxybenzo[a]anthracene
PubChem CID172691027
Molecular FormulaC21H18O
Molecular Weight286.37 g/mol
Exact Mass286.14
IUPAC Name1-propoxybenzo[a]anthracene
SMILESCCCOc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C21H18O/c1-2-12-22-20-9-5-8-15-10-11-18-13-16-6-3-4-7-17(16)14-19(18)21(15)20/h3-11,13-14H,2,12H2,1H3
InChIKeyBRIBUBVNYWCALI-UHFFFAOYSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.37
LogP ≤ 55.93
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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Related Compounds

1-nonoxyanthracene
CID 86193569
2-N-(benzo[a]anthracen-1-yloxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 175169773
1,6-dipentoxynaphthalene
CID 22144299
benzo[a]anthracen-1-yl(propyl)phosphane
CID 90149748
CID 87088915
CID 87088915
1-(3-phenylsulfanylpropoxy)anthracene
CID 158373238
1-anthracen-1-ylperoxyanthracene
CID 87977353
1-butoxynaphthalene
CID 13262700
1-ethyl-2-propoxynaphthalene
CID 129259410
benzo[a]anthracen-1-yloxy(phenoxy)borinic acid
CID 23019718
1-decoxyphenanthrene
CID 140993229
1-butoxyperylene
CID 175026597

Frequently Asked Questions

What is the IUPAC name of 1-propoxybenzo[a]anthracene?
The IUPAC name of 1-propoxybenzo[a]anthracene (CID 172691027) is 1-propoxybenzo[a]anthracene.
What is the SMILES notation for 1-propoxybenzo[a]anthracene?
The canonical SMILES for 1-propoxybenzo[a]anthracene is CCCOc1cccc2ccc3cc4ccccc4cc3c12.
What is the InChIKey of 1-propoxybenzo[a]anthracene?
The InChIKey is BRIBUBVNYWCALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O/c1-2-12-22-20-9-5-8-15-10-11-18-13-16-6-3-4-7-17(16)14-19(18)21(15)20/h3-11,13-14H,2,12H2,1H3.
What are the key properties of 1-propoxybenzo[a]anthracene?
1-propoxybenzo[a]anthracene has a molecular weight of 286.37 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxybenzo[a]anthracene is sourced from PubChem (CID 172691027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).