3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid

C14H15BrO5 — CID 174751166

IUPAC3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(=CC(=O)O)Cc1ccc(Br)cc1OC
InChIInChI=1S/C14H15BrO5/c1-3-20-14(18)10(7-13(16)17)6-9-4-5-11(15)8-12(9)19-2/h4-5,7-8H,3,6H2,1-2H3,(H,16,17)
InChIKeyIBINQAHIVRGQNL-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.57
Rot. Bonds6

About 3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid

3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 174751166) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol. Its IUPAC name is 3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid
PubChem CID174751166
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Name3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)C(=CC(=O)O)Cc1ccc(Br)cc1OC
InChIInChI=1S/C14H15BrO5/c1-3-20-14(18)10(7-13(16)17)6-9-4-5-11(15)8-12(9)19-2/h4-5,7-8H,3,6H2,1-2H3,(H,16,17)
InChIKeyIBINQAHIVRGQNL-UHFFFAOYSA-N
XLogP2.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-methoxyphenyl)-N-ethylacetamide;hydrochloride
CID 175415632
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
4-bromo-1-(ethoxymethyl)-2-methoxybenzene
CID 117219856
ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate
CID 146279109
2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 155293571
1-(azetidin-1-yl)-2-(4-bromo-2-methoxyphenyl)ethanone
CID 155293575
N-[3-(4-bromo-2-methoxyphenyl)propyl]-2-hydroxyacetamide
CID 75503918
2-(4-bromo-2-methoxyphenyl)ethanol
CID 66580015
4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene
CID 75503099
ethyl (3R)-3-amino-3-(4-bromo-2-methoxyphenyl)propanoate;hydrochloride
CID 171204821
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid?
The IUPAC name of 3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid (CID 174751166) is 3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid is CCOC(=O)C(=CC(=O)O)Cc1ccc(Br)cc1OC.
What is the InChIKey of 3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is IBINQAHIVRGQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO5/c1-3-20-14(18)10(7-13(16)17)6-9-4-5-11(15)8-12(9)19-2/h4-5,7-8H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid?
3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 343.17 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methoxyphenyl)methyl]-4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 174751166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).