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

C20H23N3O3 — CID 69438284

IUPAC2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1/C=C/c1ccc(/N=N/N(C)C)cc1)C(=O)O
InChIInChI=1S/C20H23N3O3/c1-4-18(20(24)25)26-19-8-6-5-7-16(19)12-9-15-10-13-17(14-11-15)21-22-23(2)3/h5-14,18H,4H2,1-3H3,(H,24,25)/b12-9+,22-21+
InChIKeyPBMTVJBDQKLJPS-QRXZGXPJSA-N
MW353.42 g/mol
LogP4.66
Rot. Bonds8

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

2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid (PubChem CID 69438284) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid
PubChem CID69438284
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccccc1/C=C/c1ccc(/N=N/N(C)C)cc1)C(=O)O
InChIInChI=1S/C20H23N3O3/c1-4-18(20(24)25)26-19-8-6-5-7-16(19)12-9-15-10-13-17(14-11-15)21-22-23(2)3/h5-14,18H,4H2,1-3H3,(H,24,25)/b12-9+,22-21+
InChIKeyPBMTVJBDQKLJPS-QRXZGXPJSA-N
XLogP4.66
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid (CID 69438284) is 2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid is CCC(Oc1ccccc1/C=C/c1ccc(/N=N/N(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid?
The InChIKey is PBMTVJBDQKLJPS-QRXZGXPJSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-4-18(20(24)25)26-19-8-6-5-7-16(19)12-9-15-10-13-17(14-11-15)21-22-23(2)3/h5-14,18H,4H2,1-3H3,(H,24,25)/b12-9+,22-21+.
What are the key properties of 2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid?
2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid has a molecular weight of 353.42 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid is sourced from PubChem (CID 69438284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).