2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid

C17H10BrCl2NO3 — CID 1293336

IUPAC2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1cc(Cl)c(OCC(=O)O)c(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H10BrCl2NO3/c18-14-6-10(7-15(20)17(14)24-9-16(22)23)5-12(8-21)11-1-3-13(19)4-2-11/h1-7H,9H2,(H,22,23)/b12-5+
InChIKeySPKKZPGCBFKWLD-LFYBBSHMSA-N
MW427.08 g/mol
LogP5.28
Rot. Bonds5

About 2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid

2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid (PubChem CID 1293336) has the molecular formula C17H10BrCl2NO3 and a molecular weight of 427.08 g/mol. Its IUPAC name is 2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
PubChem CID1293336
Molecular FormulaC17H10BrCl2NO3
Molecular Weight427.08 g/mol
Exact Mass424.92
IUPAC Name2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1cc(Cl)c(OCC(=O)O)c(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H10BrCl2NO3/c18-14-6-10(7-15(20)17(14)24-9-16(22)23)5-12(8-21)11-1-3-13(19)4-2-11/h1-7H,9H2,(H,22,23)/b12-5+
InChIKeySPKKZPGCBFKWLD-LFYBBSHMSA-N
XLogP5.28
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.08
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126207514
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 124652335
2-[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-ethoxyphenoxy]acetic acid
CID 1291084
2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268946
2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 124550936
2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid
CID 6240734
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 1266361
2-[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
(E)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1291788
2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid
CID 126247957

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid (CID 1293336) is 2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid is N#C/C(=C\c1cc(Cl)c(OCC(=O)O)c(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid?
The InChIKey is SPKKZPGCBFKWLD-LFYBBSHMSA-N. The full InChI is InChI=1S/C17H10BrCl2NO3/c18-14-6-10(7-15(20)17(14)24-9-16(22)23)5-12(8-21)11-1-3-13(19)4-2-11/h1-7H,9H2,(H,22,23)/b12-5+.
What are the key properties of 2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid?
2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid has a molecular weight of 427.08 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid is sourced from PubChem (CID 1293336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).