3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid

C12H13BrO4 — CID 705633

IUPAC3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCCOc1c(Br)cc(C=CC(=O)O)cc1OC
InChIInChI=1S/C12H13BrO4/c1-3-17-12-9(13)6-8(4-5-11(14)15)7-10(12)16-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyOCNNTFKDKKGPHK-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.95
Rot. Bonds5

About 3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid

3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid (PubChem CID 705633) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
PubChem CID705633
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCCOc1c(Br)cc(C=CC(=O)O)cc1OC
InChIInChI=1S/C12H13BrO4/c1-3-17-12-9(13)6-8(4-5-11(14)15)7-10(12)16-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyOCNNTFKDKKGPHK-UHFFFAOYSA-N
XLogP2.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 42263151
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid (CID 705633) is 3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid is CCOc1c(Br)cc(C=CC(=O)O)cc1OC.
What is the InChIKey of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid?
The InChIKey is OCNNTFKDKKGPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-3-17-12-9(13)6-8(4-5-11(14)15)7-10(12)16-2/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid?
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 705633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).