2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid

C19H14BrClN2O5 — CID 2875948

IUPAC2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)c(Br)cc1OCC(=O)O
InChIInChI=1S/C19H14BrClN2O5/c1-27-16-7-11(15(20)8-17(16)28-10-18(24)25)6-12(9-22)19(26)23-14-4-2-13(21)3-5-14/h2-8H,10H2,1H3,(H,23,26)(H,24,25)
InChIKeyFKRRFFPUVOFOMK-UHFFFAOYSA-N
MW465.69 g/mol
LogP4.12
Rot. Bonds7

About 2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid

2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid (PubChem CID 2875948) has the molecular formula C19H14BrClN2O5 and a molecular weight of 465.69 g/mol. Its IUPAC name is 2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
PubChem CID2875948
Molecular FormulaC19H14BrClN2O5
Molecular Weight465.69 g/mol
Exact Mass463.98
IUPAC Name2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)c(Br)cc1OCC(=O)O
InChIInChI=1S/C19H14BrClN2O5/c1-27-16-7-11(15(20)8-17(16)28-10-18(24)25)6-12(9-22)19(26)23-14-4-2-13(21)3-5-14/h2-8H,10H2,1H3,(H,23,26)(H,24,25)
InChIKeyFKRRFFPUVOFOMK-UHFFFAOYSA-N
XLogP4.12
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 54.12
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-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

2-[5-bromo-4-[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1355422
2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 18530561
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3767752
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6268400
(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 6253996
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 126248283
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070910
(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 92980434
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid (CID 2875948) is 2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid is COc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is FKRRFFPUVOFOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O5/c1-27-16-7-11(15(20)8-17(16)28-10-18(24)25)6-12(9-22)19(26)23-14-4-2-13(21)3-5-14/h2-8H,10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 465.69 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 2875948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).