2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid

C17H12BrNO3 — CID 126055874

IUPAC2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccc(OCC(=O)O)c(Br)c1)c1ccccc1
InChIInChI=1S/C17H12BrNO3/c18-15-9-12(6-7-16(15)22-11-17(20)21)8-14(10-19)13-4-2-1-3-5-13/h1-9H,11H2,(H,20,21)/b14-8+
InChIKeyWYELEDKFMXLVMG-RIYZIHGNSA-N
MW358.19 g/mol
LogP3.98
Rot. Bonds5

About 2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid

2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid (PubChem CID 126055874) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
PubChem CID126055874
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccc(OCC(=O)O)c(Br)c1)c1ccccc1
InChIInChI=1S/C17H12BrNO3/c18-15-9-12(6-7-16(15)22-11-17(20)21)8-14(10-19)13-4-2-1-3-5-13/h1-9H,11H2,(H,20,21)/b14-8+
InChIKeyWYELEDKFMXLVMG-RIYZIHGNSA-N
XLogP3.98
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.98
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-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-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile
CID 2263672
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
CID 19170658
2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
CID 4146140
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate
CID 126079135
5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
CID 6210247
methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate
CID 1292025
2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21381785
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 124652335
2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
CID 1293336

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid (CID 126055874) is 2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid is N#C/C(=C\c1ccc(OCC(=O)O)c(Br)c1)c1ccccc1.
What is the InChIKey of 2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid?
The InChIKey is WYELEDKFMXLVMG-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H12BrNO3/c18-15-9-12(6-7-16(15)22-11-17(20)21)8-14(10-19)13-4-2-1-3-5-13/h1-9H,11H2,(H,20,21)/b14-8+.
What are the key properties of 2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid?
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid has a molecular weight of 358.19 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid is sourced from PubChem (CID 126055874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).