8-chloro-1-methoxybenzo[e]pyrene

C21H13ClO — CID 12727109

IUPAC8-chloro-1-methoxybenzo[e]pyrene
SMILESCOc1ccc2ccc3ccc(Cl)c4c5ccccc5c1c2c34
InChIInChI=1S/C21H13ClO/c1-23-17-11-9-13-7-6-12-8-10-16(22)20-14-4-2-3-5-15(14)21(17)19(13)18(12)20/h2-11H,1H3
InChIKeyPSGYDQKEJFCLDS-UHFFFAOYSA-N
MW316.79 g/mol
LogP6.40
Rot. Bonds1

About 8-chloro-1-methoxybenzo[e]pyrene

8-chloro-1-methoxybenzo[e]pyrene (PubChem CID 12727109) has the molecular formula C21H13ClO and a molecular weight of 316.79 g/mol. Its IUPAC name is 8-chloro-1-methoxybenzo[e]pyrene.

Molecular Properties

Compound Name8-chloro-1-methoxybenzo[e]pyrene
PubChem CID12727109
Molecular FormulaC21H13ClO
Molecular Weight316.79 g/mol
Exact Mass316.07
IUPAC Name8-chloro-1-methoxybenzo[e]pyrene
SMILESCOc1ccc2ccc3ccc(Cl)c4c5ccccc5c1c2c34
InChIInChI=1S/C21H13ClO/c1-23-17-11-9-13-7-6-12-8-10-16(22)20-14-4-2-3-5-15(14)21(17)19(13)18(12)20/h2-11H,1H3
InChIKeyPSGYDQKEJFCLDS-UHFFFAOYSA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.79
LogP ≤ 56.40
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

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CID 606038
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CID 102346383
1-chloroperylene;perylene
CID 175592023
6,7-dichloro-1,4,9,10-tetramethoxyanthracene
CID 139930251
1-chloro-4-fluorobenzo[c]phenanthrene
CID 11108760
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CID 166001806
2-methoxy-1-(2-methoxynaphthalen-1-yl)oxynaphthalene
CID 168858344
9,20-dichloro-6,23-dimethylhexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 101092978
5-methoxybenzo[c]phenanthrene
CID 621003
1,4,5,8-tetramethoxynaphthalene
CID 10220551
1-chloro-2-methoxybenzene
CID 13011
1-chloro-4-methoxy-10H-[1]benzofuro[3,2-b]indole
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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-methoxybenzo[e]pyrene?
The IUPAC name of 8-chloro-1-methoxybenzo[e]pyrene (CID 12727109) is 8-chloro-1-methoxybenzo[e]pyrene.
What is the SMILES notation for 8-chloro-1-methoxybenzo[e]pyrene?
The canonical SMILES for 8-chloro-1-methoxybenzo[e]pyrene is COc1ccc2ccc3ccc(Cl)c4c5ccccc5c1c2c34.
What is the InChIKey of 8-chloro-1-methoxybenzo[e]pyrene?
The InChIKey is PSGYDQKEJFCLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClO/c1-23-17-11-9-13-7-6-12-8-10-16(22)20-14-4-2-3-5-15(14)21(17)19(13)18(12)20/h2-11H,1H3.
What are the key properties of 8-chloro-1-methoxybenzo[e]pyrene?
8-chloro-1-methoxybenzo[e]pyrene has a molecular weight of 316.79 g/mol, XLogP of 6.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-methoxybenzo[e]pyrene is sourced from PubChem (CID 12727109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).