2-bromo-1,4,5,7,8-pentamethoxynaphthalene

C45H51Br3O15 — CID 139206863

IUPAC2-bromo-1,4,5,7,8-pentamethoxynaphthalene
SMILESCOc1cc(OC)c2c(OC)cc(Br)c(OC)c2c1OC.COc1cc(OC)c2c(OC)cc(Br)c(OC)c2c1OC.COc1cc(OC)c2c(OC)cc(Br)c(OC)c2c1OC
InChIInChI=1S/3C15H17BrO5/c3*1-17-9-6-8(16)14(20-4)13-12(9)10(18-2)7-11(19-3)15(13)21-5/h3*6-7H,1-5H3
InChIKeyLLDUEEQTQYHLDX-UHFFFAOYSA-N
MW1071.60 g/mol
LogP10.94
Rot. Bonds15

About 2-bromo-1,4,5,7,8-pentamethoxynaphthalene

2-bromo-1,4,5,7,8-pentamethoxynaphthalene (PubChem CID 139206863) has the molecular formula C45H51Br3O15 and a molecular weight of 1071.60 g/mol. Its IUPAC name is 2-bromo-1,4,5,7,8-pentamethoxynaphthalene.

Molecular Properties

Compound Name2-bromo-1,4,5,7,8-pentamethoxynaphthalene
PubChem CID139206863
Molecular FormulaC45H51Br3O15
Molecular Weight1071.60 g/mol
Exact Mass1068.08
IUPAC Name2-bromo-1,4,5,7,8-pentamethoxynaphthalene
SMILESCOc1cc(OC)c2c(OC)cc(Br)c(OC)c2c1OC.COc1cc(OC)c2c(OC)cc(Br)c(OC)c2c1OC.COc1cc(OC)c2c(OC)cc(Br)c(OC)c2c1OC
InChIInChI=1S/3C15H17BrO5/c3*1-17-9-6-8(16)14(20-4)13-12(9)10(18-2)7-11(19-3)15(13)21-5/h3*6-7H,1-5H3
InChIKeyLLDUEEQTQYHLDX-UHFFFAOYSA-N
XLogP10.94
TPSA138.45 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.60
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

6-bromo-5,8-dimethoxynaphthalen-1-ol
CID 15489720
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723
8-bromo-4-hydroxy-5,6-dimethoxynaphthalene-2-carboxylic acid
CID 73013869
2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 102452050
1,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)-3-methoxybenzene
CID 11978812
1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine
CID 117486233
1-(3-bromo-2,5,6-trimethoxyphenyl)-N-methoxymethanamine
CID 117491265
6-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 15354623
magnesium;5-bromo-1,2,3-trimethoxybenzene;hydride
CID 173037834
methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate
CID 134854549
6,27-dibromo-8,11,16,17,22,25-hexamethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene-5,28-diol
CID 11072684
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4,5,7,8-pentamethoxynaphthalene?
The IUPAC name of 2-bromo-1,4,5,7,8-pentamethoxynaphthalene (CID 139206863) is 2-bromo-1,4,5,7,8-pentamethoxynaphthalene.
What is the SMILES notation for 2-bromo-1,4,5,7,8-pentamethoxynaphthalene?
The canonical SMILES for 2-bromo-1,4,5,7,8-pentamethoxynaphthalene is COc1cc(OC)c2c(OC)cc(Br)c(OC)c2c1OC.COc1cc(OC)c2c(OC)cc(Br)c(OC)c2c1OC.COc1cc(OC)c2c(OC)cc(Br)c(OC)c2c1OC.
What is the InChIKey of 2-bromo-1,4,5,7,8-pentamethoxynaphthalene?
The InChIKey is LLDUEEQTQYHLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H17BrO5/c3*1-17-9-6-8(16)14(20-4)13-12(9)10(18-2)7-11(19-3)15(13)21-5/h3*6-7H,1-5H3.
What are the key properties of 2-bromo-1,4,5,7,8-pentamethoxynaphthalene?
2-bromo-1,4,5,7,8-pentamethoxynaphthalene has a molecular weight of 1071.60 g/mol, XLogP of 10.94, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4,5,7,8-pentamethoxynaphthalene is sourced from PubChem (CID 139206863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).