2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate

C19H21BrO5 — CID 7899106

IUPAC2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCCc2ccc(OC)cc2)cc(Br)c1OC
InChIInChI=1S/C19H21BrO5/c1-4-24-17-12-14(11-16(20)18(17)23-3)19(21)25-10-9-13-5-7-15(22-2)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyOVSUUXVTRWYLEW-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.26
Rot. Bonds8

About 2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate

2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate (PubChem CID 7899106) has the molecular formula C19H21BrO5 and a molecular weight of 409.28 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate
PubChem CID7899106
Molecular FormulaC19H21BrO5
Molecular Weight409.28 g/mol
Exact Mass408.06
IUPAC Name2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCCc2ccc(OC)cc2)cc(Br)c1OC
InChIInChI=1S/C19H21BrO5/c1-4-24-17-12-14(11-16(20)18(17)23-3)19(21)25-10-9-13-5-7-15(22-2)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyOVSUUXVTRWYLEW-UHFFFAOYSA-N
XLogP4.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-ethoxy-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 7959624
[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 18273018
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557938
(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557961
3-bromo-N-(2,4-dimethoxyphenyl)-5-ethoxy-4-methoxybenzamide
CID 7930887
(2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7837377
[2-(cyclopropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7837372
3-bromo-5-ethoxy-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916792
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 10602479
3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2662406
[3,5-dibromo-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methanol
CID 107738736

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate (CID 7899106) is 2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCCc2ccc(OC)cc2)cc(Br)c1OC.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate?
The InChIKey is OVSUUXVTRWYLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO5/c1-4-24-17-12-14(11-16(20)18(17)23-3)19(21)25-10-9-13-5-7-15(22-2)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate?
2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate has a molecular weight of 409.28 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7899106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).