2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid

C18H11BrCl2N2O4 — CID 1268946

IUPAC2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1cc(Cl)c(OCC(=O)O)c(Br)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H11BrCl2N2O4/c19-14-6-10(7-15(21)17(14)27-9-16(24)25)5-11(8-22)18(26)23-13-3-1-12(20)2-4-13/h1-7H,9H2,(H,23,26)(H,24,25)/b11-5+
InChIKeyJYSULVJSSQEDBI-VZUCSPMQSA-N
MW470.11 g/mol
LogP4.76
Rot. Bonds6

About 2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 1268946) has the molecular formula C18H11BrCl2N2O4 and a molecular weight of 470.11 g/mol. Its IUPAC name is 2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID1268946
Molecular FormulaC18H11BrCl2N2O4
Molecular Weight470.11 g/mol
Exact Mass467.93
IUPAC Name2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1cc(Cl)c(OCC(=O)O)c(Br)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H11BrCl2N2O4/c19-14-6-10(7-15(21)17(14)27-9-16(24)25)5-11(8-22)18(26)23-13-3-1-12(20)2-4-13/h1-7H,9H2,(H,23,26)(H,24,25)/b11-5+
InChIKeyJYSULVJSSQEDBI-VZUCSPMQSA-N
XLogP4.76
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.11
LogP ≤ 54.76
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'}

Analyze 2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-bromo-6-chloro-4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1269206
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6268400
ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 126382405
2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
CID 1293336
(E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126232644
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 39974044
2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid
CID 126247957
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126275379
3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3266513
2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
CID 4146140
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 1268946) is 2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is N#C/C(=C\c1cc(Cl)c(OCC(=O)O)c(Br)c1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is JYSULVJSSQEDBI-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H11BrCl2N2O4/c19-14-6-10(7-15(21)17(14)27-9-16(24)25)5-11(8-22)18(26)23-13-3-1-12(20)2-4-13/h1-7H,9H2,(H,23,26)(H,24,25)/b11-5+.
What are the key properties of 2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 470.11 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 1268946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).