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

C26H21BrN2O5 — CID 4265392

IUPAC4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21BrN2O5/c1-33-23-12-20(11-21(14-28)25(30)29-15-17-5-3-2-4-6-17)22(27)13-24(23)34-16-18-7-9-19(10-8-18)26(31)32/h2-13H,15-16H2,1H3,(H,29,30)(H,31,32)
InChIKeyNWFZFABOMBMURZ-UHFFFAOYSA-N
MW521.37 g/mol
LogP4.96
Rot. Bonds9

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

4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 4265392) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID4265392
Molecular FormulaC26H21BrN2O5
Molecular Weight521.37 g/mol
Exact Mass520.06
IUPAC Name4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21BrN2O5/c1-33-23-12-20(11-21(14-28)25(30)29-15-17-5-3-2-4-6-17)22(27)13-24(23)34-16-18-7-9-19(10-8-18)26(31)32/h2-13H,15-16H2,1H3,(H,29,30)(H,31,32)
InChIKeyNWFZFABOMBMURZ-UHFFFAOYSA-N
XLogP4.96
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 54.96
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-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
CID 21167519
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 92980434
N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 3819567
4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124534656
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126249163
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851061
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832
5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126061920

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid (CID 4265392) is 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(C=C(C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is NWFZFABOMBMURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-33-23-12-20(11-21(14-28)25(30)29-15-17-5-3-2-4-6-17)22(27)13-24(23)34-16-18-7-9-19(10-8-18)26(31)32/h2-13H,15-16H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 521.37 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 4265392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).