9-butoxy-1,5-dichloroanthracene

C18H16Cl2O — CID 11723453

IUPAC9-butoxy-1,5-dichloroanthracene
SMILESCCCCOc1c2cccc(Cl)c2cc2cccc(Cl)c12
InChIInChI=1S/C18H16Cl2O/c1-2-3-10-21-18-13-7-5-8-15(19)14(13)11-12-6-4-9-16(20)17(12)18/h4-9,11H,2-3,10H2,1H3
InChIKeyVYVPCMBBBSCOQI-UHFFFAOYSA-N
MW319.23 g/mol
LogP6.48
Rot. Bonds4

About 9-butoxy-1,5-dichloroanthracene

9-butoxy-1,5-dichloroanthracene (PubChem CID 11723453) has the molecular formula C18H16Cl2O and a molecular weight of 319.23 g/mol. Its IUPAC name is 9-butoxy-1,5-dichloroanthracene.

Molecular Properties

Compound Name9-butoxy-1,5-dichloroanthracene
PubChem CID11723453
Molecular FormulaC18H16Cl2O
Molecular Weight319.23 g/mol
Exact Mass318.06
IUPAC Name9-butoxy-1,5-dichloroanthracene
SMILESCCCCOc1c2cccc(Cl)c2cc2cccc(Cl)c12
InChIInChI=1S/C18H16Cl2O/c1-2-3-10-21-18-13-7-5-8-15(19)14(13)11-12-6-4-9-16(20)17(12)18/h4-9,11H,2-3,10H2,1H3
InChIKeyVYVPCMBBBSCOQI-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.23
LogP ≤ 56.48
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

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CID 87876071
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2,4-dichloro-1-propoxynaphthalene
CID 70099872
(3-chloro-2-octoxyphenyl)methanol
CID 112612718
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
1-butoxynaphthalene
CID 13262700
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CID 112613503
1,3-dichloro-2-(6-chlorohexoxy)benzene
CID 63499301
3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 140901514
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CID 112613741
(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate
CID 23038677

Frequently Asked Questions

What is the IUPAC name of 9-butoxy-1,5-dichloroanthracene?
The IUPAC name of 9-butoxy-1,5-dichloroanthracene (CID 11723453) is 9-butoxy-1,5-dichloroanthracene.
What is the SMILES notation for 9-butoxy-1,5-dichloroanthracene?
The canonical SMILES for 9-butoxy-1,5-dichloroanthracene is CCCCOc1c2cccc(Cl)c2cc2cccc(Cl)c12.
What is the InChIKey of 9-butoxy-1,5-dichloroanthracene?
The InChIKey is VYVPCMBBBSCOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O/c1-2-3-10-21-18-13-7-5-8-15(19)14(13)11-12-6-4-9-16(20)17(12)18/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 9-butoxy-1,5-dichloroanthracene?
9-butoxy-1,5-dichloroanthracene has a molecular weight of 319.23 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-1,5-dichloroanthracene is sourced from PubChem (CID 11723453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).