2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate

C18H18N3O3- — CID 58868741

IUPAC2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate
SMILESCN(C)/N=N/c1ccc(/C=C/c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O3/c1-21(2)20-19-16-9-5-14(6-10-16)3-4-15-7-11-17(12-8-15)24-13-18(22)23/h3-12H,13H2,1-2H3,(H,22,23)/p-1/b4-3+,20-19+
InChIKeyJWCPRXWUVVNUCW-LAOKIPRWSA-M
MW324.36 g/mol
LogP2.55
Rot. Bonds7

About 2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate

2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate (PubChem CID 58868741) has the molecular formula C18H18N3O3- and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate
PubChem CID58868741
Molecular FormulaC18H18N3O3-
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate
SMILESCN(C)/N=N/c1ccc(/C=C/c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O3/c1-21(2)20-19-16-9-5-14(6-10-16)3-4-15-7-11-17(12-8-15)24-13-18(22)23/h3-12H,13H2,1-2H3,(H,22,23)/p-1/b4-3+,20-19+
InChIKeyJWCPRXWUVVNUCW-LAOKIPRWSA-M
XLogP2.55
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenol
CID 174506798
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9447720
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
2-[3-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]-2-oxopropyl]butanedioic acid
CID 58071579
2-[4-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989742
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727219
lithium 2-(4-methylphenoxy)acetate
CID 19205665
2-[4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]acetate
CID 7812148
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8858211
2-[4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989780
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
azanium 2-(4-chlorophenoxy)acetate
CID 142591022

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate (CID 58868741) is 2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate is CN(C)/N=N/c1ccc(/C=C/c2ccc(OCC(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate?
The InChIKey is JWCPRXWUVVNUCW-LAOKIPRWSA-M. The full InChI is InChI=1S/C18H19N3O3/c1-21(2)20-19-16-9-5-14(6-10-16)3-4-15-7-11-17(12-8-15)24-13-18(22)23/h3-12H,13H2,1-2H3,(H,22,23)/p-1/b4-3+,20-19+.
What are the key properties of 2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate?
2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate has a molecular weight of 324.36 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate is sourced from PubChem (CID 58868741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).