3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid

C13H15BrClNO3 — CID 22684747

IUPAC3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCN(C)CCOc1c(Br)cc(Cl)cc1C=CC(=O)O
InChIInChI=1S/C13H15BrClNO3/c1-16(2)5-6-19-13-9(3-4-12(17)18)7-10(15)8-11(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyWKRIMVBRBLYCJB-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.14
Rot. Bonds6

About 3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid

3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 22684747) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is 3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
PubChem CID22684747
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCN(C)CCOc1c(Br)cc(Cl)cc1C=CC(=O)O
InChIInChI=1S/C13H15BrClNO3/c1-16(2)5-6-19-13-9(3-4-12(17)18)7-10(15)8-11(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyWKRIMVBRBLYCJB-UHFFFAOYSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.14
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

(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
CID 20990863
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 42263151
3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20988139
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
3-bromo-5-chloro-2-[2-(diethylamino)ethoxy]benzaldehyde
CID 22687475
2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2935678
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
CID 83969113
(E)-3-(3-bromo-5-chloro-2-methoxyphenyl)prop-2-enoate
CID 22134814
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid (CID 22684747) is 3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid is CN(C)CCOc1c(Br)cc(Cl)cc1C=CC(=O)O.
What is the InChIKey of 3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is WKRIMVBRBLYCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-16(2)5-6-19-13-9(3-4-12(17)18)7-10(15)8-11(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 348.62 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22684747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).