3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C26H21BrN2O5 — CID 2354598

IUPAC3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C26H21BrN2O5/c1-2-33-24-13-18(8-11-23(24)34-16-17-6-9-21(27)10-7-17)12-20(15-28)25(30)29-22-5-3-4-19(14-22)26(31)32/h3-14H,2,16H2,1H3,(H,29,30)(H,31,32)/b20-12+
InChIKeyFCEWTMLZJKEGGF-UDWIEESQSA-N
MW521.37 g/mol
LogP5.67
Rot. Bonds9

About 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 2354598) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID2354598
Molecular FormulaC26H21BrN2O5
Molecular Weight521.37 g/mol
Exact Mass520.06
IUPAC Name3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C26H21BrN2O5/c1-2-33-24-13-18(8-11-23(24)34-16-17-6-9-21(27)10-7-17)12-20(15-28)25(30)29-22-5-3-4-19(14-22)26(31)32/h3-14H,2,16H2,1H3,(H,29,30)(H,31,32)/b20-12+
InChIKeyFCEWTMLZJKEGGF-UDWIEESQSA-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'}

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Related Compounds

4-{[(2E)-2-cyano-3-(4-{[(3-fluorophenyl)carbonyl]oxy}-3-methoxyphenyl)prop-2-enoyl]amino}benzoic acid
CID 5810215
2-[[(E)-2-cyano-3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 5977169
3-({3-Bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxybenzyl}amino)benzoic acid
CID 1017344
4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1355216
3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 1516221
3-[[(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoic acid
CID 1516230
3-({3-(1,3-Benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]acryloyl}amino)benzoic acid
CID 1771979
4-({5-bromo-4-[(1Z)-2-cyano-3-oxo-3-(phenylamino)prop-1-en-1-yl]-2-methoxyphenoxy}methyl)benzoic acid
CID 1922183
4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 1924058
4-[(5-Bromo-4-{2-cyano-3-[(4-methoxyphenyl)amino]-3-oxo-1-propen-1-yl}-2-methoxyphenoxy)methyl]benzoic acid
CID 2213400
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 2372242

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 2354598) is 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is FCEWTMLZJKEGGF-UDWIEESQSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-2-33-24-13-18(8-11-23(24)34-16-17-6-9-21(27)10-7-17)12-20(15-28)25(30)29-22-5-3-4-19(14-22)26(31)32/h3-14H,2,16H2,1H3,(H,29,30)(H,31,32)/b20-12+.
What are the key properties of 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]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 3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2354598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).