2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid

C18H13Br2NO3 — CID 124652335

IUPAC2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
SMILESCc1ccc(/C(C#N)=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1
InChIInChI=1S/C18H13Br2NO3/c1-11-2-4-13(5-3-11)14(9-21)6-12-7-15(19)18(16(20)8-12)24-10-17(22)23/h2-8H,10H2,1H3,(H,22,23)/b14-6+
InChIKeyGVKGIFGVTNXCAS-MKMNVTDBSA-N
MW451.11 g/mol
LogP5.05
Rot. Bonds5

About 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid (PubChem CID 124652335) has the molecular formula C18H13Br2NO3 and a molecular weight of 451.11 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
PubChem CID124652335
Molecular FormulaC18H13Br2NO3
Molecular Weight451.11 g/mol
Exact Mass448.93
IUPAC Name2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
SMILESCc1ccc(/C(C#N)=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1
InChIInChI=1S/C18H13Br2NO3/c1-11-2-4-13(5-3-11)14(9-21)6-12-7-15(19)18(16(20)8-12)24-10-17(22)23/h2-8H,10H2,1H3,(H,22,23)/b14-6+
InChIKeyGVKGIFGVTNXCAS-MKMNVTDBSA-N
XLogP5.05
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.11
LogP ≤ 55.05
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-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
CID 1293336
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652278
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126207514
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329
2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 124550936
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652283
2-[2,6-dichloro-4-[(Z)-2-cyano-2-(3-methylphenyl)ethenyl]phenoxy]acetic acid
CID 6240734
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid (CID 124652335) is 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid is Cc1ccc(/C(C#N)=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1.
What is the InChIKey of 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid?
The InChIKey is GVKGIFGVTNXCAS-MKMNVTDBSA-N. The full InChI is InChI=1S/C18H13Br2NO3/c1-11-2-4-13(5-3-11)14(9-21)6-12-7-15(19)18(16(20)8-12)24-10-17(22)23/h2-8H,10H2,1H3,(H,22,23)/b14-6+.
What are the key properties of 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid?
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid has a molecular weight of 451.11 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 124652335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).