3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid

C12H13BrO5 — CID 57368751

IUPAC3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)c(Br)cc1OCCO
InChIInChI=1S/C12H13BrO5/c1-17-10-6-8(2-3-12(15)16)9(13)7-11(10)18-5-4-14/h2-3,6-7,14H,4-5H2,1H3,(H,15,16)
InChIKeyWYBGVBUCBZNFOF-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.93
Rot. Bonds6

About 3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid

3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 57368751) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is 3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid
PubChem CID57368751
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)c(Br)cc1OCCO
InChIInChI=1S/C12H13BrO5/c1-17-10-6-8(2-3-12(15)16)9(13)7-11(10)18-5-4-14/h2-3,6-7,14H,4-5H2,1H3,(H,15,16)
InChIKeyWYBGVBUCBZNFOF-UHFFFAOYSA-N
XLogP1.93
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 19617541
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 1008179
2-[5-bromo-4-(hydroxyiminomethyl)-2-methoxyphenoxy]ethanol
CID 57368753
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 121432751
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 165355763
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide
CID 131848176
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylacetamide
CID 7568725
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid (CID 57368751) is 3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)c(Br)cc1OCCO.
What is the InChIKey of 3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is WYBGVBUCBZNFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-17-10-6-8(2-3-12(15)16)9(13)7-11(10)18-5-4-14/h2-3,6-7,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid?
3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 317.14 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 57368751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).