6-bromo-2-chloro-9-(3-chloropropoxy)anthracene

C17H13BrCl2O — CID 21280806

IUPAC6-bromo-2-chloro-9-(3-chloropropoxy)anthracene
SMILESClCCCOc1c2ccc(Br)cc2cc2ccc(Cl)cc12
InChIInChI=1S/C17H13BrCl2O/c18-13-3-5-15-12(9-13)8-11-2-4-14(20)10-16(11)17(15)21-7-1-6-19/h2-5,8-10H,1,6-7H2
InChIKeyYXDWQWNDJSMPGZ-UHFFFAOYSA-N
MW384.10 g/mol
LogP6.42
Rot. Bonds4

About 6-bromo-2-chloro-9-(3-chloropropoxy)anthracene

6-bromo-2-chloro-9-(3-chloropropoxy)anthracene (PubChem CID 21280806) has the molecular formula C17H13BrCl2O and a molecular weight of 384.10 g/mol. Its IUPAC name is 6-bromo-2-chloro-9-(3-chloropropoxy)anthracene.

Molecular Properties

Compound Name6-bromo-2-chloro-9-(3-chloropropoxy)anthracene
PubChem CID21280806
Molecular FormulaC17H13BrCl2O
Molecular Weight384.10 g/mol
Exact Mass381.95
IUPAC Name6-bromo-2-chloro-9-(3-chloropropoxy)anthracene
SMILESClCCCOc1c2ccc(Br)cc2cc2ccc(Cl)cc12
InChIInChI=1S/C17H13BrCl2O/c18-13-3-5-15-12(9-13)8-11-2-4-14(20)10-16(11)17(15)21-7-1-6-19/h2-5,8-10H,1,6-7H2
InChIKeyYXDWQWNDJSMPGZ-UHFFFAOYSA-N
XLogP6.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.10
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-9-(3-chloropropoxy)anthracene?
The IUPAC name of 6-bromo-2-chloro-9-(3-chloropropoxy)anthracene (CID 21280806) is 6-bromo-2-chloro-9-(3-chloropropoxy)anthracene.
What is the SMILES notation for 6-bromo-2-chloro-9-(3-chloropropoxy)anthracene?
The canonical SMILES for 6-bromo-2-chloro-9-(3-chloropropoxy)anthracene is ClCCCOc1c2ccc(Br)cc2cc2ccc(Cl)cc12.
What is the InChIKey of 6-bromo-2-chloro-9-(3-chloropropoxy)anthracene?
The InChIKey is YXDWQWNDJSMPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2O/c18-13-3-5-15-12(9-13)8-11-2-4-14(20)10-16(11)17(15)21-7-1-6-19/h2-5,8-10H,1,6-7H2.
What are the key properties of 6-bromo-2-chloro-9-(3-chloropropoxy)anthracene?
6-bromo-2-chloro-9-(3-chloropropoxy)anthracene has a molecular weight of 384.10 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-9-(3-chloropropoxy)anthracene is sourced from PubChem (CID 21280806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).