(3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one

C16H13NO3 — CID 52936300

IUPAC(3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one
SMILESNc1cc(/C=C2\COc3ccccc3C2=O)ccc1O
InChIInChI=1S/C16H13NO3/c17-13-8-10(5-6-14(13)18)7-11-9-20-15-4-2-1-3-12(15)16(11)19/h1-8,18H,9,17H2/b11-7+
InChIKeyZIHNBSAQKASXAJ-YRNVUSSQSA-N
MW267.28 g/mol
LogP2.63
Rot. Bonds1

About (3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one

(3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one (PubChem CID 52936300) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one
PubChem CID52936300
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one
SMILESNc1cc(/C=C2\COc3ccccc3C2=O)ccc1O
InChIInChI=1S/C16H13NO3/c17-13-8-10(5-6-14(13)18)7-11-9-20-15-4-2-1-3-12(15)16(11)19/h1-8,18H,9,17H2/b11-7+
InChIKeyZIHNBSAQKASXAJ-YRNVUSSQSA-N
XLogP2.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,7-diamino-9H-xanthen-9-one
CID 2770072
6-Aminoflavone
CID 16217320
N-(3-Acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide
CID 60836
4'-Aminoflavone
CID 177048
4H-1-Benzopyran-4-one, 3-amino-2-(3-amino-4-methoxyphenyl)-
CID 154850
2-(2-Aminophenyl)-6-methylchromen-4-one
CID 11107795
6-Amino-5,7-dihydroxyflavone
CID 11242643
2-[(E)-2-(4-aminophenyl)ethenyl]-6-(125I)iodochromen-4-one
CID 16066780
(E)-3-(4-Hydroxy-3-nitrobenzylidene)chroman-4-one
CID 17545843
2-(4-Hydroxy-3-nitrophenyl)-6,8-dimethylchromen-4-one
CID 28283208
(E)-3-(4-Aminobenzylidene)chroman-4-one
CID 52937826
2-(2-Amino-3-ethoxyphenyl)chromen-4-one
CID 118711554

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one (CID 52936300) is (3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one is Nc1cc(/C=C2\COc3ccccc3C2=O)ccc1O.
What is the InChIKey of (3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one?
The InChIKey is ZIHNBSAQKASXAJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H13NO3/c17-13-8-10(5-6-14(13)18)7-11-9-20-15-4-2-1-3-12(15)16(11)19/h1-8,18H,9,17H2/b11-7+.
What are the key properties of (3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one?
(3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one has a molecular weight of 267.28 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-amino-4-hydroxyphenyl)methylidene]chromen-4-one is sourced from PubChem (CID 52936300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).