ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate

C17H20BrNO3 — CID 18476177

IUPACethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)ccc2cc1OCCN(C)C
InChIInChI=1S/C17H20BrNO3/c1-4-21-17(20)15-10-13-9-14(18)6-5-12(13)11-16(15)22-8-7-19(2)3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyQSKRCINOVTWDBR-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.72
Rot. Bonds6

About ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate

ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate (PubChem CID 18476177) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate
PubChem CID18476177
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Nameethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Br)ccc2cc1OCCN(C)C
InChIInChI=1S/C17H20BrNO3/c1-4-21-17(20)15-10-13-9-14(18)6-5-12(13)11-16(15)22-8-7-19(2)3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyQSKRCINOVTWDBR-UHFFFAOYSA-N
XLogP3.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
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ethyl 3-[2-(dimethylamino)ethoxy]-4-hydroxybenzoate;hydrochloride
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2-[7-bromo-3-(2-methoxyethoxy)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate
CID 160682720
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
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ethyl 4-bromo-2-naphthalen-2-ylbenzoate
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ethyl 6-bromo-2-oxochromene-3-carboxylate
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methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate?
The IUPAC name of ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate (CID 18476177) is ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate is CCOC(=O)c1cc2cc(Br)ccc2cc1OCCN(C)C.
What is the InChIKey of ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate?
The InChIKey is QSKRCINOVTWDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-4-21-17(20)15-10-13-9-14(18)6-5-12(13)11-16(15)22-8-7-19(2)3/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate?
ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 18476177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).