3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol

C17H11BrCl2O2 — CID 11176970

IUPAC3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol
SMILESCOc1ccc(-c2cc(Cl)c3c(Cl)c(O)c(Br)cc3c2)cc1
InChIInChI=1S/C17H11BrCl2O2/c1-22-12-4-2-9(3-5-12)10-6-11-7-13(18)17(21)16(20)15(11)14(19)8-10/h2-8,21H,1H3
InChIKeyRXCBJNIIHBZSRT-UHFFFAOYSA-N
MW398.08 g/mol
LogP6.29
Rot. Bonds2

About 3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol

3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol (PubChem CID 11176970) has the molecular formula C17H11BrCl2O2 and a molecular weight of 398.08 g/mol. Its IUPAC name is 3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol.

Molecular Properties

Compound Name3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol
PubChem CID11176970
Molecular FormulaC17H11BrCl2O2
Molecular Weight398.08 g/mol
Exact Mass395.93
IUPAC Name3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol
SMILESCOc1ccc(-c2cc(Cl)c3c(Cl)c(O)c(Br)cc3c2)cc1
InChIInChI=1S/C17H11BrCl2O2/c1-22-12-4-2-9(3-5-12)10-6-11-7-13(18)17(21)16(20)15(11)14(19)8-10/h2-8,21H,1H3
InChIKeyRXCBJNIIHBZSRT-UHFFFAOYSA-N
XLogP6.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.08
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol?
The IUPAC name of 3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol (CID 11176970) is 3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol.
What is the SMILES notation for 3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol?
The canonical SMILES for 3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol is COc1ccc(-c2cc(Cl)c3c(Cl)c(O)c(Br)cc3c2)cc1.
What is the InChIKey of 3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol?
The InChIKey is RXCBJNIIHBZSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2O2/c1-22-12-4-2-9(3-5-12)10-6-11-7-13(18)17(21)16(20)15(11)14(19)8-10/h2-8,21H,1H3.
What are the key properties of 3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol?
3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol has a molecular weight of 398.08 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,8-dichloro-6-(4-methoxyphenyl)naphthalen-2-ol is sourced from PubChem (CID 11176970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).