methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate

C21H19BrO6 — CID 14815298

IUPACmethyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)c(OC)cc(OCc3ccccc3)c2c(O)c1OC
InChIInChI=1S/C21H19BrO6/c1-25-16-10-15(28-11-12-7-5-4-6-8-12)17-13(18(16)22)9-14(21(24)27-3)20(26-2)19(17)23/h4-10,23H,11H2,1-3H3
InChIKeyCIRBUGYCPYKIGU-UHFFFAOYSA-N
MW447.28 g/mol
LogP4.69
Rot. Bonds6

About methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate

methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate (PubChem CID 14815298) has the molecular formula C21H19BrO6 and a molecular weight of 447.28 g/mol. Its IUPAC name is methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate
PubChem CID14815298
Molecular FormulaC21H19BrO6
Molecular Weight447.28 g/mol
Exact Mass446.04
IUPAC Namemethyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(Br)c(OC)cc(OCc3ccccc3)c2c(O)c1OC
InChIInChI=1S/C21H19BrO6/c1-25-16-10-15(28-11-12-7-5-4-6-8-12)17-13(18(16)22)9-14(21(24)27-3)20(26-2)19(17)23/h4-10,23H,11H2,1-3H3
InChIKeyCIRBUGYCPYKIGU-UHFFFAOYSA-N
XLogP4.69
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
ethyl 4-hydroxy-5,6,8-trimethoxy-3-phenylmethoxynaphthalene-2-carboxylate
CID 24813447
dimethyl 8-hydroxy-3,4-dimethoxy-2-phenylmethoxynaphthalene-1,7-dicarboxylate
CID 67945020
phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126585934
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
methyl 3-bromo-8-phenylmethoxynaphthalene-1-carboxylate
CID 172528451
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
CID 4059731

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate?
The IUPAC name of methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate (CID 14815298) is methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate is COC(=O)c1cc2c(Br)c(OC)cc(OCc3ccccc3)c2c(O)c1OC.
What is the InChIKey of methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate?
The InChIKey is CIRBUGYCPYKIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO6/c1-25-16-10-15(28-11-12-7-5-4-6-8-12)17-13(18(16)22)9-14(21(24)27-3)20(26-2)19(17)23/h4-10,23H,11H2,1-3H3.
What are the key properties of methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate?
methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate has a molecular weight of 447.28 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 14815298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).