9,10-di(butan-2-yloxy)-2-chloroanthracene

C22H25ClO2 — CID 139930239

IUPAC9,10-di(butan-2-yloxy)-2-chloroanthracene
SMILESCCC(C)Oc1c2ccccc2c(OC(C)CC)c2cc(Cl)ccc12
InChIInChI=1S/C22H25ClO2/c1-5-14(3)24-21-17-9-7-8-10-18(17)22(25-15(4)6-2)20-13-16(23)11-12-19(20)21/h7-15H,5-6H2,1-4H3
InChIKeyCEERTGJOCRHWHT-UHFFFAOYSA-N
MW356.89 g/mol
LogP7.00
Rot. Bonds6

About 9,10-di(butan-2-yloxy)-2-chloroanthracene

9,10-di(butan-2-yloxy)-2-chloroanthracene (PubChem CID 139930239) has the molecular formula C22H25ClO2 and a molecular weight of 356.89 g/mol. Its IUPAC name is 9,10-di(butan-2-yloxy)-2-chloroanthracene.

Molecular Properties

Compound Name9,10-di(butan-2-yloxy)-2-chloroanthracene
PubChem CID139930239
Molecular FormulaC22H25ClO2
Molecular Weight356.89 g/mol
Exact Mass356.15
IUPAC Name9,10-di(butan-2-yloxy)-2-chloroanthracene
SMILESCCC(C)Oc1c2ccccc2c(OC(C)CC)c2cc(Cl)ccc12
InChIInChI=1S/C22H25ClO2/c1-5-14(3)24-21-17-9-7-8-10-18(17)22(25-15(4)6-2)20-13-16(23)11-12-19(20)21/h7-15H,5-6H2,1-4H3
InChIKeyCEERTGJOCRHWHT-UHFFFAOYSA-N
XLogP7.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.89
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-9,10-di(propan-2-yloxy)anthracene
CID 139930221
[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate
CID 56628550
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
2-chloro-9,10-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
1-butan-2-yloxy-4-chlorobenzene
CID 14121698
8-[(2S)-butan-2-yl]oxy-5,7-dichloroquinoline
CID 100613714
2-chloro-6-pentan-3-ylphenanthridine
CID 132849267
1-(2-butan-2-yloxy-5-chlorophenyl)propan-2-amine
CID 60907849
(1S)-1-(1-butan-2-yloxynaphthalen-2-yl)ethanol
CID 63365420

Frequently Asked Questions

What is the IUPAC name of 9,10-di(butan-2-yloxy)-2-chloroanthracene?
The IUPAC name of 9,10-di(butan-2-yloxy)-2-chloroanthracene (CID 139930239) is 9,10-di(butan-2-yloxy)-2-chloroanthracene.
What is the SMILES notation for 9,10-di(butan-2-yloxy)-2-chloroanthracene?
The canonical SMILES for 9,10-di(butan-2-yloxy)-2-chloroanthracene is CCC(C)Oc1c2ccccc2c(OC(C)CC)c2cc(Cl)ccc12.
What is the InChIKey of 9,10-di(butan-2-yloxy)-2-chloroanthracene?
The InChIKey is CEERTGJOCRHWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO2/c1-5-14(3)24-21-17-9-7-8-10-18(17)22(25-15(4)6-2)20-13-16(23)11-12-19(20)21/h7-15H,5-6H2,1-4H3.
What are the key properties of 9,10-di(butan-2-yloxy)-2-chloroanthracene?
9,10-di(butan-2-yloxy)-2-chloroanthracene has a molecular weight of 356.89 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-di(butan-2-yloxy)-2-chloroanthracene is sourced from PubChem (CID 139930239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).