3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid

C25H20BrNO4 — CID 21375392

IUPAC3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Br)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H20BrNO4/c1-16-6-8-19(9-7-16)21(14-27)11-18-12-22(26)24(23(13-18)30-2)31-15-17-4-3-5-20(10-17)25(28)29/h3-13H,15H2,1-2H3,(H,28,29)/b21-11-
InChIKeyYVKZALCNKAUGQU-NHDPSOOVSA-N
MW478.34 g/mol
LogP6.11
Rot. Bonds7

About 3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid

3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 21375392) has the molecular formula C25H20BrNO4 and a molecular weight of 478.34 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID21375392
Molecular FormulaC25H20BrNO4
Molecular Weight478.34 g/mol
Exact Mass477.06
IUPAC Name3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Br)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H20BrNO4/c1-16-6-8-19(9-7-16)21(14-27)11-18-12-22(26)24(23(13-18)30-2)31-15-17-4-3-5-20(10-17)25(28)29/h3-13H,15H2,1-2H3,(H,28,29)/b21-11-
InChIKeyYVKZALCNKAUGQU-NHDPSOOVSA-N
XLogP6.11
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279
4-[[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126077717
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652278
3-[[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 21375422
(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217122
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652283
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 18529908
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398874
3-[[2-chloro-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124548781
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 21375392) is 3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Br)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is YVKZALCNKAUGQU-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H20BrNO4/c1-16-6-8-19(9-7-16)21(14-27)11-18-12-22(26)24(23(13-18)30-2)31-15-17-4-3-5-20(10-17)25(28)29/h3-13H,15H2,1-2H3,(H,28,29)/b21-11-.
What are the key properties of 3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid?
3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 478.34 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 21375392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).