2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid

C19H14BrClN2O4 — CID 3140789

IUPAC2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1cc(Cl)ccc1NC(=O)C(C#N)=Cc1ccc(OCC(=O)O)c(Br)c1
InChIInChI=1S/C19H14BrClN2O4/c1-11-6-14(21)3-4-16(11)23-19(26)13(9-22)7-12-2-5-17(15(20)8-12)27-10-18(24)25/h2-8H,10H2,1H3,(H,23,26)(H,24,25)
InChIKeyXYRPYLXGNPEJKJ-UHFFFAOYSA-N
MW449.69 g/mol
LogP4.42
Rot. Bonds6

About 2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 3140789) has the molecular formula C19H14BrClN2O4 and a molecular weight of 449.69 g/mol. Its IUPAC name is 2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID3140789
Molecular FormulaC19H14BrClN2O4
Molecular Weight449.69 g/mol
Exact Mass447.98
IUPAC Name2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1cc(Cl)ccc1NC(=O)C(C#N)=Cc1ccc(OCC(=O)O)c(Br)c1
InChIInChI=1S/C19H14BrClN2O4/c1-11-6-14(21)3-4-16(11)23-19(26)13(9-22)7-12-2-5-17(15(20)8-12)27-10-18(24)25/h2-8H,10H2,1H3,(H,23,26)(H,24,25)
InChIKeyXYRPYLXGNPEJKJ-UHFFFAOYSA-N
XLogP4.42
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1348202
3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1348201
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6268400
2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
CID 4146140
2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268974
(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126273197
(E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225560
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4255159
(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126383035
(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126392594
(E)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126272417

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 3140789) is 2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is Cc1cc(Cl)ccc1NC(=O)C(C#N)=Cc1ccc(OCC(=O)O)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is XYRPYLXGNPEJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O4/c1-11-6-14(21)3-4-16(11)23-19(26)13(9-22)7-12-2-5-17(15(20)8-12)27-10-18(24)25/h2-8H,10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 449.69 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 3140789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).