3-methoxy-1,2-dihydrobenzo[j]aceanthrylene

C21H16O — CID 23615499

IUPAC3-methoxy-1,2-dihydrobenzo[j]aceanthrylene
SMILESCOc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIInChI=1S/C21H16O/c1-22-20-11-7-14-12-19-15-5-3-2-4-13(15)6-8-16(19)17-9-10-18(20)21(14)17/h2-8,11-12H,9-10H2,1H3
InChIKeyUJCBZCJMNSPMTM-UHFFFAOYSA-N
MW284.36 g/mol
LogP5.25
Rot. Bonds1

About 3-methoxy-1,2-dihydrobenzo[j]aceanthrylene

3-methoxy-1,2-dihydrobenzo[j]aceanthrylene (PubChem CID 23615499) has the molecular formula C21H16O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-methoxy-1,2-dihydrobenzo[j]aceanthrylene.

Molecular Properties

Compound Name3-methoxy-1,2-dihydrobenzo[j]aceanthrylene
PubChem CID23615499
Molecular FormulaC21H16O
Molecular Weight284.36 g/mol
Exact Mass284.12
IUPAC Name3-methoxy-1,2-dihydrobenzo[j]aceanthrylene
SMILESCOc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIInChI=1S/C21H16O/c1-22-20-11-7-14-12-19-15-5-3-2-4-13(15)6-8-16(19)17-9-10-18(20)21(14)17/h2-8,11-12H,9-10H2,1H3
InChIKeyUJCBZCJMNSPMTM-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.36
LogP ≤ 55.25
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-methoxychrysene
CID 12935769
7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene
CID 71619168
pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16-nonaene
CID 3063315
3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene
CID 3559832
16,20-dimethoxyoctacyclo[16.16.0.02,15.03,12.04,9.021,34.024,33.027,32]tetratriaconta-1(34),2(15),3(12),4,6,8,10,16,18,20,24(33),25,27,29,31-pentadecaene
CID 71601456
5-methoxybenzo[c]phenanthrene
CID 621003
4-methoxyphenanthren-2-ol
CID 139248183
3-methyl-1,2-dihydrobenzo[j]aceanthrylen-10-ol
CID 56841770
4-methoxy-2-methylphenanthrene
CID 11775729
2-methoxy-1-(2-methoxynaphthalen-1-yl)oxynaphthalene
CID 168858344
1-(2-methoxynaphthalen-1-yl)-3,4-dihydronaphthalen-2-ol
CID 162414492
1-ethoxy-2-methoxynaphthalene
CID 45093938

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1,2-dihydrobenzo[j]aceanthrylene?
The IUPAC name of 3-methoxy-1,2-dihydrobenzo[j]aceanthrylene (CID 23615499) is 3-methoxy-1,2-dihydrobenzo[j]aceanthrylene.
What is the SMILES notation for 3-methoxy-1,2-dihydrobenzo[j]aceanthrylene?
The canonical SMILES for 3-methoxy-1,2-dihydrobenzo[j]aceanthrylene is COc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3.
What is the InChIKey of 3-methoxy-1,2-dihydrobenzo[j]aceanthrylene?
The InChIKey is UJCBZCJMNSPMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O/c1-22-20-11-7-14-12-19-15-5-3-2-4-13(15)6-8-16(19)17-9-10-18(20)21(14)17/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 3-methoxy-1,2-dihydrobenzo[j]aceanthrylene?
3-methoxy-1,2-dihydrobenzo[j]aceanthrylene has a molecular weight of 284.36 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,2-dihydrobenzo[j]aceanthrylene is sourced from PubChem (CID 23615499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).