2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid

C17H10BrCl2NO3 — CID 2212876

IUPAC2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1cc(Br)ccc1OCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10BrCl2NO3/c18-13-2-4-16(24-9-17(22)23)11(6-13)5-12(8-21)10-1-3-14(19)15(20)7-10/h1-7H,9H2,(H,22,23)/b12-5+
InChIKeyGDPZKCQVKYAJRU-LFYBBSHMSA-N
MW427.08 g/mol
LogP5.28
Rot. Bonds5

About 2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid

2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid (PubChem CID 2212876) has the molecular formula C17H10BrCl2NO3 and a molecular weight of 427.08 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid
PubChem CID2212876
Molecular FormulaC17H10BrCl2NO3
Molecular Weight427.08 g/mol
Exact Mass424.92
IUPAC Name2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1cc(Br)ccc1OCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10BrCl2NO3/c18-13-2-4-16(24-9-17(22)23)11(6-13)5-12(8-21)10-1-3-14(19)15(20)7-10/h1-7H,9H2,(H,22,23)/b12-5+
InChIKeyGDPZKCQVKYAJRU-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

(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375298
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 1293345
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
CID 126053129
2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126047103
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
4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 124549489
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 1259672
2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
CID 1293336
2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid
CID 126258330
2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 3643565

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid (CID 2212876) is 2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid is N#C/C(=C\c1cc(Br)ccc1OCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid?
The InChIKey is GDPZKCQVKYAJRU-LFYBBSHMSA-N. The full InChI is InChI=1S/C17H10BrCl2NO3/c18-13-2-4-16(24-9-17(22)23)11(6-13)5-12(8-21)10-1-3-14(19)15(20)7-10/h1-7H,9H2,(H,22,23)/b12-5+.
What are the key properties of 2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid?
2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]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-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 2212876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).