3-methoxy-5-phenylbenzo[a]anthracene

C25H18O — CID 24786261

IUPAC3-methoxy-5-phenylbenzo[a]anthracene
SMILESCOc1ccc2c(c1)c(-c1ccccc1)cc1cc3ccccc3cc12
InChIInChI=1S/C25H18O/c1-26-21-11-12-22-24-14-19-10-6-5-9-18(19)13-20(24)15-23(25(22)16-21)17-7-3-2-4-8-17/h2-16H,1H3
InChIKeyLOXJPNHBFXFMEE-UHFFFAOYSA-N
MW334.42 g/mol
LogP6.82
Rot. Bonds2

About 3-methoxy-5-phenylbenzo[a]anthracene

3-methoxy-5-phenylbenzo[a]anthracene (PubChem CID 24786261) has the molecular formula C25H18O and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-methoxy-5-phenylbenzo[a]anthracene.

Molecular Properties

Compound Name3-methoxy-5-phenylbenzo[a]anthracene
PubChem CID24786261
Molecular FormulaC25H18O
Molecular Weight334.42 g/mol
Exact Mass334.14
IUPAC Name3-methoxy-5-phenylbenzo[a]anthracene
SMILESCOc1ccc2c(c1)c(-c1ccccc1)cc1cc3ccccc3cc12
InChIInChI=1S/C25H18O/c1-26-21-11-12-22-24-14-19-10-6-5-9-18(19)13-20(24)15-23(25(22)16-21)17-7-3-2-4-8-17/h2-16H,1H3
InChIKeyLOXJPNHBFXFMEE-UHFFFAOYSA-N
XLogP6.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 56.82
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

6-methoxy-2-methyl-4-phenylquinoline
CID 12787220
1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene
CID 59391261
12-(4-methoxyphenyl)-17-phenyl-17-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
CID 90310220
N-(4-methoxyphenyl)-N-(4-methylphenyl)-9-phenylphenanthren-2-amine
CID 20685687
17,35-bis(4-methoxyphenyl)-7,25-dithianonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1,3,5,8,10,12,14,16,18,20,22(34),23,26,28,30,32,35-heptadecaene
CID 89417541
2-naphthalen-2-yl-7-(4-naphthalen-2-ylphenyl)-9-phenylphenanthrene
CID 59638827
9-methoxy-6-phenylnaphtho[2,1-b][1]benzofuran
CID 155128175
7-naphthalen-2-yl-2-(3-naphthalen-2-ylphenyl)-9-phenylphenanthrene
CID 59638660
2-(1,3-diphenylanthracen-2-yl)-1,3-diphenylanthracene
CID 173204164
9-methoxy-6-phenylindolo[1,2-a]quinoline
CID 71507368
3-methoxy-9-(4-methylphenyl)-10-phenylphenanthrene
CID 154708061
7-naphthalen-2-yl-2-phenanthren-9-yl-9-phenylphenanthrene
CID 59390470

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-phenylbenzo[a]anthracene?
The IUPAC name of 3-methoxy-5-phenylbenzo[a]anthracene (CID 24786261) is 3-methoxy-5-phenylbenzo[a]anthracene.
What is the SMILES notation for 3-methoxy-5-phenylbenzo[a]anthracene?
The canonical SMILES for 3-methoxy-5-phenylbenzo[a]anthracene is COc1ccc2c(c1)c(-c1ccccc1)cc1cc3ccccc3cc12.
What is the InChIKey of 3-methoxy-5-phenylbenzo[a]anthracene?
The InChIKey is LOXJPNHBFXFMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O/c1-26-21-11-12-22-24-14-19-10-6-5-9-18(19)13-20(24)15-23(25(22)16-21)17-7-3-2-4-8-17/h2-16H,1H3.
What are the key properties of 3-methoxy-5-phenylbenzo[a]anthracene?
3-methoxy-5-phenylbenzo[a]anthracene has a molecular weight of 334.42 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-phenylbenzo[a]anthracene is sourced from PubChem (CID 24786261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).