ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate

C15H15BrO4 — CID 97034479

IUPACethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
SMILESCCOC(=O)c1c(OC)c(Br)c2ccccc2c1OC
InChIInChI=1S/C15H15BrO4/c1-4-20-15(17)11-13(18-2)10-8-6-5-7-9(10)12(16)14(11)19-3/h5-8H,4H2,1-3H3
InChIKeyHBSBATCNAIFMMU-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.80
Rot. Bonds4

About ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate

ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate (PubChem CID 97034479) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
PubChem CID97034479
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Nameethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
SMILESCCOC(=O)c1c(OC)c(Br)c2ccccc2c1OC
InChIInChI=1S/C15H15BrO4/c1-4-20-15(17)11-13(18-2)10-8-6-5-7-9(10)12(16)14(11)19-3/h5-8H,4H2,1-3H3
InChIKeyHBSBATCNAIFMMU-UHFFFAOYSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 135029572
ethyl 6-bromo-3-fluoro-2-methoxybenzoate
CID 171010405
(4-ethoxycarbonyloxy-2,3-dimethoxynaphthalen-1-yl) ethyl carbonate
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ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate
CID 75164236
ethyl 3-amino-1-bromoisoquinoline-4-carboxylate
CID 14472958
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate
CID 67107936
ethyl 1,3,4-trimethyltriphenylene-2-carboxylate
CID 71733797
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl 4,6-dihydroxy-3-methoxy-2-methylbenzoate
CID 10987943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate?
The IUPAC name of ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate (CID 97034479) is ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate is CCOC(=O)c1c(OC)c(Br)c2ccccc2c1OC.
What is the InChIKey of ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate?
The InChIKey is HBSBATCNAIFMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4/c1-4-20-15(17)11-13(18-2)10-8-6-5-7-9(10)12(16)14(11)19-3/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate?
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate has a molecular weight of 339.19 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 97034479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).