4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

C26H21BrN2O5 — CID 21234576

IUPAC4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1
InChIInChI=1S/C26H21BrN2O5/c1-2-33-22-10-8-21(9-11-22)29-25(30)20(15-28)13-18-5-12-24(23(27)14-18)34-16-17-3-6-19(7-4-17)26(31)32/h3-14H,2,16H2,1H3,(H,29,30)(H,31,32)/b20-13+
InChIKeyUGHCVHMGQQQISP-DEDYPNTBSA-N
MW521.37 g/mol
LogP5.67
Rot. Bonds9

About 4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 21234576) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
PubChem CID21234576
Molecular FormulaC26H21BrN2O5
Molecular Weight521.37 g/mol
Exact Mass520.06
IUPAC Name4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1
InChIInChI=1S/C26H21BrN2O5/c1-2-33-22-10-8-21(9-11-22)29-25(30)20(15-28)13-18-5-12-24(23(27)14-18)34-16-17-3-6-19(7-4-17)26(31)32/h3-14H,2,16H2,1H3,(H,29,30)(H,31,32)/b20-13+
InChIKeyUGHCVHMGQQQISP-DEDYPNTBSA-N
XLogP5.67
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 55.67
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 4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126078406
4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 5130129
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126081107
(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126262244
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
(E)-3-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126267586
5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3882394
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 75409044

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (CID 21234576) is 4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)cc1.
What is the InChIKey of 4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The InChIKey is UGHCVHMGQQQISP-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-2-33-22-10-8-21(9-11-22)29-25(30)20(15-28)13-18-5-12-24(23(27)14-18)34-16-17-3-6-19(7-4-17)26(31)32/h3-14H,2,16H2,1H3,(H,29,30)(H,31,32)/b20-13+.
What are the key properties of 4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid has a molecular weight of 521.37 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 21234576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).