2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid

C21H19BrN2O5 — CID 126048317

IUPAC2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C21H19BrN2O5/c1-2-28-18-10-15(9-17(22)20(18)29-13-19(25)26)8-16(11-23)21(27)24-12-14-6-4-3-5-7-14/h3-10H,2,12-13H2,1H3,(H,24,27)(H,25,26)/b16-8+
InChIKeyKOEXPASBPBMTIZ-LZYBPNLTSA-N
MW459.30 g/mol
LogP3.53
Rot. Bonds9

About 2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid

2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid (PubChem CID 126048317) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is 2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid
PubChem CID126048317
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Name2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C21H19BrN2O5/c1-2-28-18-10-15(9-17(22)20(18)29-13-19(25)26)8-16(11-23)21(27)24-12-14-6-4-3-5-7-14/h3-10H,2,12-13H2,1H3,(H,24,27)(H,25,26)/b16-8+
InChIKeyKOEXPASBPBMTIZ-LZYBPNLTSA-N
XLogP3.53
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-benzyl-3-[3-bromo-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126380015
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646674
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
CID 1268969
(E)-3-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 35770856
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237573
(E)-N-benzyl-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073157
(E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide
CID 126081695
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126055793
(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
CID 6526761
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 5042885
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid (CID 126048317) is 2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid?
The InChIKey is KOEXPASBPBMTIZ-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c1-2-28-18-10-15(9-17(22)20(18)29-13-19(25)26)8-16(11-23)21(27)24-12-14-6-4-3-5-7-14/h3-10H,2,12-13H2,1H3,(H,24,27)(H,25,26)/b16-8+.
What are the key properties of 2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid?
2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid has a molecular weight of 459.30 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126048317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).