5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid

C12H13BrO4 — CID 100583717

IUPAC5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid
SMILESC=CCOc1c(OCC)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H13BrO4/c1-3-5-17-11-9(12(14)15)6-8(13)7-10(11)16-4-2/h3,6-7H,1,4-5H2,2H3,(H,14,15)
InChIKeySTPZYNNPJBTODQ-UHFFFAOYSA-N
MW301.14 g/mol
LogP3.11
Rot. Bonds6

About 5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid

5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid (PubChem CID 100583717) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid
PubChem CID100583717
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid
SMILESC=CCOc1c(OCC)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H13BrO4/c1-3-5-17-11-9(12(14)15)6-8(13)7-10(11)16-4-2/h3,6-7H,1,4-5H2,2H3,(H,14,15)
InChIKeySTPZYNNPJBTODQ-UHFFFAOYSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591
ethane;5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoic acid
CID 143874720
3-ethoxy-5-iodo-4-prop-2-enoxybenzoate
CID 8707183
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036622
5-bromo-2,3-diethoxybenzaldehyde
CID 100582069
3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid
CID 100583431
5-bromo-2-ethoxy-N-(2-prop-2-enoxyphenyl)benzamide
CID 17098043
5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 22687384
5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
2-(5-bromo-2-ethoxy-3-methoxyphenoxy)acetic acid
CID 121210363

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid?
The IUPAC name of 5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid (CID 100583717) is 5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid.
What is the SMILES notation for 5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid?
The canonical SMILES for 5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid is C=CCOc1c(OCC)cc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid?
The InChIKey is STPZYNNPJBTODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-3-5-17-11-9(12(14)15)6-8(13)7-10(11)16-4-2/h3,6-7H,1,4-5H2,2H3,(H,14,15).
What are the key properties of 5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid?
5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid has a molecular weight of 301.14 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid is sourced from PubChem (CID 100583717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).