2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid

C18H15NO4 — CID 92939823

IUPAC2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C18H15NO4/c1-22-16-8-4-14(5-9-16)15(11-19)10-13-2-6-17(7-3-13)23-12-18(20)21/h2-10H,12H2,1H3,(H,20,21)/b15-10-
InChIKeyJQVLEENXMFSTDB-GDNBJRDFSA-N
MW309.32 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid

2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid (PubChem CID 92939823) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid
PubChem CID92939823
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C18H15NO4/c1-22-16-8-4-14(5-9-16)15(11-19)10-13-2-6-17(7-3-13)23-12-18(20)21/h2-10H,12H2,1H3,(H,20,21)/b15-10-
InChIKeyJQVLEENXMFSTDB-GDNBJRDFSA-N
XLogP3.22
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.22
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

2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 156772109
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 2229489
2-[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]-N-phenylacetamide
CID 21375367
(Z)-2-[4-[(Z)-1-cyano-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(N-(4-methoxyphenyl)anilino)phenyl]prop-2-enenitrile;methylsulfinylmethane
CID 139204005
4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
1-[(Z)-2-cyano-2-[4-(sulfamoylamino)phenyl]ethenyl]-4-methoxybenzene
CID 23508390
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
2-[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid (CID 92939823) is 2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid is COc1ccc(/C(C#N)=C\c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid?
The InChIKey is JQVLEENXMFSTDB-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-16-8-4-14(5-9-16)15(11-19)10-13-2-6-17(7-3-13)23-12-18(20)21/h2-10H,12H2,1H3,(H,20,21)/b15-10-.
What are the key properties of 2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid?
2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid has a molecular weight of 309.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 92939823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).