1,8-dichloro-9-pentoxyanthracene

C19H18Cl2O — CID 87876071

IUPAC1,8-dichloro-9-pentoxyanthracene
SMILESCCCCCOc1c2c(Cl)cccc2cc2cccc(Cl)c12
InChIInChI=1S/C19H18Cl2O/c1-2-3-4-11-22-19-17-13(7-5-9-15(17)20)12-14-8-6-10-16(21)18(14)19/h5-10,12H,2-4,11H2,1H3
InChIKeyFXGMUWIXYLXPHG-UHFFFAOYSA-N
MW333.26 g/mol
LogP6.87
Rot. Bonds5

About 1,8-dichloro-9-pentoxyanthracene

1,8-dichloro-9-pentoxyanthracene (PubChem CID 87876071) has the molecular formula C19H18Cl2O and a molecular weight of 333.26 g/mol. Its IUPAC name is 1,8-dichloro-9-pentoxyanthracene.

Molecular Properties

Compound Name1,8-dichloro-9-pentoxyanthracene
PubChem CID87876071
Molecular FormulaC19H18Cl2O
Molecular Weight333.26 g/mol
Exact Mass332.07
IUPAC Name1,8-dichloro-9-pentoxyanthracene
SMILESCCCCCOc1c2c(Cl)cccc2cc2cccc(Cl)c12
InChIInChI=1S/C19H18Cl2O/c1-2-3-4-11-22-19-17-13(7-5-9-15(17)20)12-14-8-6-10-16(21)18(14)19/h5-10,12H,2-4,11H2,1H3
InChIKeyFXGMUWIXYLXPHG-UHFFFAOYSA-N
XLogP6.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.26
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-butoxy-1,5-dichloroanthracene
CID 11723453
1-chloro-9,10-didodecoxyanthracene
CID 139930048
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CID 112613503
(3-chloro-2-octoxyphenyl)methanol
CID 112612718
1-(bromomethyl)-3-chloro-2-octoxybenzene
CID 112613741
(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate
CID 23038677
1,3-dibromo-2-hexoxybenzene
CID 101293505
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
3-chloro-2-heptoxybenzoic acid
CID 112611877
1-nonoxyanthracene
CID 86193569
6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene
CID 139930013

Frequently Asked Questions

What is the IUPAC name of 1,8-dichloro-9-pentoxyanthracene?
The IUPAC name of 1,8-dichloro-9-pentoxyanthracene (CID 87876071) is 1,8-dichloro-9-pentoxyanthracene.
What is the SMILES notation for 1,8-dichloro-9-pentoxyanthracene?
The canonical SMILES for 1,8-dichloro-9-pentoxyanthracene is CCCCCOc1c2c(Cl)cccc2cc2cccc(Cl)c12.
What is the InChIKey of 1,8-dichloro-9-pentoxyanthracene?
The InChIKey is FXGMUWIXYLXPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O/c1-2-3-4-11-22-19-17-13(7-5-9-15(17)20)12-14-8-6-10-16(21)18(14)19/h5-10,12H,2-4,11H2,1H3.
What are the key properties of 1,8-dichloro-9-pentoxyanthracene?
1,8-dichloro-9-pentoxyanthracene has a molecular weight of 333.26 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-9-pentoxyanthracene is sourced from PubChem (CID 87876071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).