(E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one

C19H21N3O3 — CID 135995150

IUPAC(E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one
SMILESCOc1ccccc1C/C(O)=C(\N=N\c1ccc(CN)cc1)C(C)=O
InChIInChI=1S/C19H21N3O3/c1-13(23)19(22-21-16-9-7-14(12-20)8-10-16)17(24)11-15-5-3-4-6-18(15)25-2/h3-10,24H,11-12,20H2,1-2H3/b19-17+,22-21+
InChIKeyFOUKLIWXXWAYMF-WRVMAFBXSA-N
MW339.40 g/mol
LogP3.84
Rot. Bonds7

About (E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one

(E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one (PubChem CID 135995150) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one
PubChem CID135995150
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one
SMILESCOc1ccccc1C/C(O)=C(\N=N\c1ccc(CN)cc1)C(C)=O
InChIInChI=1S/C19H21N3O3/c1-13(23)19(22-21-16-9-7-14(12-20)8-10-16)17(24)11-15-5-3-4-6-18(15)25-2/h3-10,24H,11-12,20H2,1-2H3/b19-17+,22-21+
InChIKeyFOUKLIWXXWAYMF-WRVMAFBXSA-N
XLogP3.84
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 135984881
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1-[2-methoxy-6-(2-phenylethyl)phenyl]ethanone
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1-[4-(2-aminoethyl)phenyl]-2-(2-methoxyphenyl)ethanone
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CID 97301486
2-(2-methoxyphenyl)ethanethioic S-acid
CID 122420844
2-(2-methoxyphenyl)acetyl cyanide
CID 89033062
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2-amino-2-bromo-3-(2-methoxyphenyl)propanoic acid
CID 164851883
2-hydroxy-3-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 150707382
(NZ)-N-[1-(2-methoxyphenyl)propan-2-ylidene]hydroxylamine
CID 5368511

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one?
The IUPAC name of (E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one (CID 135995150) is (E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one.
What is the SMILES notation for (E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one?
The canonical SMILES for (E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one is COc1ccccc1C/C(O)=C(\N=N\c1ccc(CN)cc1)C(C)=O.
What is the InChIKey of (E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one?
The InChIKey is FOUKLIWXXWAYMF-WRVMAFBXSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13(23)19(22-21-16-9-7-14(12-20)8-10-16)17(24)11-15-5-3-4-6-18(15)25-2/h3-10,24H,11-12,20H2,1-2H3/b19-17+,22-21+.
What are the key properties of (E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one?
(E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one has a molecular weight of 339.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(aminomethyl)phenyl]diazenyl]-4-hydroxy-5-(2-methoxyphenyl)pent-3-en-2-one is sourced from PubChem (CID 135995150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).