(E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid

C17H19N3O4 — CID 153336984

IUPAC(E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid
SMILESCOc1ccc(-c2ccc(CO/C(NN)=C(/N)C(=O)O)cc2)cc1
InChIInChI=1S/C17H19N3O4/c1-23-14-8-6-13(7-9-14)12-4-2-11(3-5-12)10-24-16(20-19)15(18)17(21)22/h2-9,20H,10,18-19H2,1H3,(H,21,22)/b16-15+
InChIKeyTVLVFMZAOFQKOT-FOCLMDBBSA-N
MW329.36 g/mol
LogP1.55
Rot. Bonds7

About (E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid

(E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid (PubChem CID 153336984) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid
PubChem CID153336984
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid
SMILESCOc1ccc(-c2ccc(CO/C(NN)=C(/N)C(=O)O)cc2)cc1
InChIInChI=1S/C17H19N3O4/c1-23-14-8-6-13(7-9-14)12-4-2-11(3-5-12)10-24-16(20-19)15(18)17(21)22/h2-9,20H,10,18-19H2,1H3,(H,21,22)/b16-15+
InChIKeyTVLVFMZAOFQKOT-FOCLMDBBSA-N
XLogP1.55
TPSA119.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid (CID 153336984) is (E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid is COc1ccc(-c2ccc(CO/C(NN)=C(/N)C(=O)O)cc2)cc1.
What is the InChIKey of (E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid?
The InChIKey is TVLVFMZAOFQKOT-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-23-14-8-6-13(7-9-14)12-4-2-11(3-5-12)10-24-16(20-19)15(18)17(21)22/h2-9,20H,10,18-19H2,1H3,(H,21,22)/b16-15+.
What are the key properties of (E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid?
(E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid has a molecular weight of 329.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-hydrazinyl-3-[[4-(4-methoxyphenyl)phenyl]methoxy]prop-2-enoic acid is sourced from PubChem (CID 153336984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).