1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene

C22H23BrO3 — CID 121321443

IUPAC1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene
SMILESCCCCOc1ccc(Br)c2cc(-c3ccc(OC)cc3)c(OC)cc12
InChIInChI=1S/C22H23BrO3/c1-4-5-12-26-21-11-10-20(23)18-13-17(22(25-3)14-19(18)21)15-6-8-16(24-2)9-7-15/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyJFRJKVWYYWIZAM-UHFFFAOYSA-N
MW415.33 g/mol
LogP6.47
Rot. Bonds7

About 1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene

1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene (PubChem CID 121321443) has the molecular formula C22H23BrO3 and a molecular weight of 415.33 g/mol. Its IUPAC name is 1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene.

Molecular Properties

Compound Name1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene
PubChem CID121321443
Molecular FormulaC22H23BrO3
Molecular Weight415.33 g/mol
Exact Mass414.08
IUPAC Name1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene
SMILESCCCCOc1ccc(Br)c2cc(-c3ccc(OC)cc3)c(OC)cc12
InChIInChI=1S/C22H23BrO3/c1-4-5-12-26-21-11-10-20(23)18-13-17(22(25-3)14-19(18)21)15-6-8-16(24-2)9-7-15/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyJFRJKVWYYWIZAM-UHFFFAOYSA-N
XLogP6.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-butoxy-2-methoxybenzene
CID 90315981
2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
CID 155925838
[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium
CID 20729291
1-methoxy-2,4-bis(4-methoxyphenyl)benzene
CID 102598609
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
2-[4-(2,5-dimethoxyphenyl)phenyl]-1,4-dimethoxybenzene
CID 172792841
2-[2-methoxy-4-(4-methoxyphenyl)phenoxy]ethanol
CID 145389562
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
1,4,5,8-tetrahexoxyanthracene
CID 101142141
1-bromo-2-(3-chloropropoxy)-5-(4-fluorophenyl)-4-methoxybenzene
CID 19375793
1,4-dibromo-2-butoxybenzene
CID 69260452
2-bromo-4-[4-[4-(3-bromobutoxy)phenyl]phenyl]-1-butoxybenzene
CID 67884976

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene?
The IUPAC name of 1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene (CID 121321443) is 1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene.
What is the SMILES notation for 1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene?
The canonical SMILES for 1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene is CCCCOc1ccc(Br)c2cc(-c3ccc(OC)cc3)c(OC)cc12.
What is the InChIKey of 1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene?
The InChIKey is JFRJKVWYYWIZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrO3/c1-4-5-12-26-21-11-10-20(23)18-13-17(22(25-3)14-19(18)21)15-6-8-16(24-2)9-7-15/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of 1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene?
1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene has a molecular weight of 415.33 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene is sourced from PubChem (CID 121321443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).