4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid

C26H21BrN2O6 — CID 2213400

IUPAC4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc(OC)c(OCc3ccc(C(=O)O)cc3)cc2Br)cc1
InChIInChI=1S/C26H21BrN2O6/c1-33-21-9-7-20(8-10-21)29-25(30)19(14-28)11-18-12-23(34-2)24(13-22(18)27)35-15-16-3-5-17(6-4-16)26(31)32/h3-13H,15H2,1-2H3,(H,29,30)(H,31,32)/b19-11-
InChIKeyUSQQROAJYDSRCD-ODLFYWEKSA-N
MW537.37 g/mol
LogP5.29
Rot. Bonds9

About 4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 2213400) has the molecular formula C26H21BrN2O6 and a molecular weight of 537.37 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID2213400
Molecular FormulaC26H21BrN2O6
Molecular Weight537.37 g/mol
Exact Mass536.06
IUPAC Name4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc(OC)c(OCc3ccc(C(=O)O)cc3)cc2Br)cc1
InChIInChI=1S/C26H21BrN2O6/c1-33-21-9-7-20(8-10-21)29-25(30)19(14-28)11-18-12-23(34-2)24(13-22(18)27)35-15-16-3-5-17(6-4-16)26(31)32/h3-13H,15H2,1-2H3,(H,29,30)(H,31,32)/b19-11-
InChIKeyUSQQROAJYDSRCD-ODLFYWEKSA-N
XLogP5.29
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.37
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[(E)-2-cyano-3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 5977169
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-hydroxyphenyl)acrylamide
CID 1271399
4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1355216
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
3-[[(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 2354598
3-[[(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 2372242
4-[3-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]propanoylamino]-N-hydroxybenzamide
CID 44517057
[4-[(6-Bromo-1,3-benzodioxole-5-carbonyl)amino]phenyl] benzoate
CID 320518
4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 1355396
3-[[(E)-2-cyano-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoic acid
CID 1516213
3-[[(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 1516231

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 2213400) is 4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1ccc(NC(=O)/C(C#N)=C\c2cc(OC)c(OCc3ccc(C(=O)O)cc3)cc2Br)cc1.
What is the InChIKey of 4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is USQQROAJYDSRCD-ODLFYWEKSA-N. The full InChI is InChI=1S/C26H21BrN2O6/c1-33-21-9-7-20(8-10-21)29-25(30)19(14-28)11-18-12-23(34-2)24(13-22(18)27)35-15-16-3-5-17(6-4-16)26(31)32/h3-13H,15H2,1-2H3,(H,29,30)(H,31,32)/b19-11-.
What are the key properties of 4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 537.37 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 2213400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).