(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid

C14H16BrNO4 — CID 43309807

IUPAC(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCCN(C)C(=O)COc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-3-16(2)13(17)9-20-12-6-5-11(15)8-10(12)4-7-14(18)19/h4-8H,3,9H2,1-2H3,(H,18,19)/b7-4+
InChIKeyXSHRFXMLYOQMRA-QPJJXVBHSA-N
MW342.19 g/mol
LogP2.40
Rot. Bonds6

About (E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid

(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 43309807) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID43309807
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCCN(C)C(=O)COc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-3-16(2)13(17)9-20-12-6-5-11(15)8-10(12)4-7-14(18)19/h4-8H,3,9H2,1-2H3,(H,18,19)/b7-4+
InChIKeyXSHRFXMLYOQMRA-QPJJXVBHSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.40
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-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
2-(4-bromo-2-carbamothioylphenoxy)-N-ethyl-N-methylacetamide
CID 83146158
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-ethyl-N-methylacetamide
CID 78932238
5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82910581
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
N-benzyl-2-(2,4-dibromophenoxy)-N-methylacetamide
CID 2632781
3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 77011373
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 43309807) is (E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid is CCN(C)C(=O)COc1ccc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is XSHRFXMLYOQMRA-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-16(2)13(17)9-20-12-6-5-11(15)8-10(12)4-7-14(18)19/h4-8H,3,9H2,1-2H3,(H,18,19)/b7-4+.
What are the key properties of (E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid has a molecular weight of 342.19 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43309807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).