2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol

C27H27BrO7 — CID 635901

IUPAC2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol
SMILESCOc1ccc(OC)c2c(OC)c(C)c(-c3c(C)c(Br)c(O)c4c(OC)ccc(OC)c34)c(O)c12
InChIInChI=1S/C27H27BrO7/c1-12-18(20-14(31-3)8-9-15(32-4)21(20)26(30)24(12)28)19-13(2)27(35-7)23-17(34-6)11-10-16(33-5)22(23)25(19)29/h8-11,29-30H,1-7H3
InChIKeyGOJGIZGNJPMXRM-UHFFFAOYSA-N
MW543.41 g/mol
LogP6.49
Rot. Bonds6

About 2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol

2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol (PubChem CID 635901) has the molecular formula C27H27BrO7 and a molecular weight of 543.41 g/mol. Its IUPAC name is 2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol.

Molecular Properties

Compound Name2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol
PubChem CID635901
Molecular FormulaC27H27BrO7
Molecular Weight543.41 g/mol
Exact Mass542.09
IUPAC Name2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol
SMILESCOc1ccc(OC)c2c(OC)c(C)c(-c3c(C)c(Br)c(O)c4c(OC)ccc(OC)c34)c(O)c12
InChIInChI=1S/C27H27BrO7/c1-12-18(20-14(31-3)8-9-15(32-4)21(20)26(30)24(12)28)19-13(2)27(35-7)23-17(34-6)11-10-16(33-5)22(23)25(19)29/h8-11,29-30H,1-7H3
InChIKeyGOJGIZGNJPMXRM-UHFFFAOYSA-N
XLogP6.49
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-1,4,5,8-tetramethoxy-3-methylnaphthalene
CID 15362253
2-bromo-4-methoxy-3-methylphenol
CID 54571766
1,3-dibromo-2,4-dimethoxybenzene
CID 11645053
2-bromo-3-chloro-6-methoxyphenol
CID 84700321
2-bromo-1,5,8-trimethoxy-3-methylnaphthalene
CID 15362269
3,6-dimethoxy-2-methylphenol
CID 13158257
6-bromo-2-(3-bromo-2-hydroxy-6-methoxyphenyl)-3-methoxyphenol
CID 101087040
2-bromo-5,6-dimethoxy-3-methylphenol
CID 84705992
7-(8-hydroxy-1,4-dimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-6-methylnaphthalen-1-ol
CID 13468240
1,4,5,8-tetramethoxynaphthalene
CID 10220551
2-bromo-5-methoxy-3,6-dimethylphenol
CID 84694171
2,4-dibromo-3-methoxy-6-methylphenol
CID 11822564

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol?
The IUPAC name of 2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol (CID 635901) is 2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol.
What is the SMILES notation for 2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol?
The canonical SMILES for 2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol is COc1ccc(OC)c2c(OC)c(C)c(-c3c(C)c(Br)c(O)c4c(OC)ccc(OC)c34)c(O)c12.
What is the InChIKey of 2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol?
The InChIKey is GOJGIZGNJPMXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrO7/c1-12-18(20-14(31-3)8-9-15(32-4)21(20)26(30)24(12)28)19-13(2)27(35-7)23-17(34-6)11-10-16(33-5)22(23)25(19)29/h8-11,29-30H,1-7H3.
What are the key properties of 2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol?
2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol has a molecular weight of 543.41 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-hydroxy-4,5,8-trimethoxy-3-methylnaphthalen-2-yl)-5,8-dimethoxy-3-methylnaphthalen-1-ol is sourced from PubChem (CID 635901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).