4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one

C20H20N2O3 — CID 171804216

IUPAC4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one
SMILESCOc1cccc(C/C(N)=C(\C)c2c(N)c3ccccc3oc2=O)c1
InChIInChI=1S/C20H20N2O3/c1-12(16(21)11-13-6-5-7-14(10-13)24-2)18-19(22)15-8-3-4-9-17(15)25-20(18)23/h3-10H,11,21-22H2,1-2H3/b16-12-
InChIKeyWLFMNWPROQHDIY-VBKFSLOCSA-N
MW336.39 g/mol
LogP3.32
Rot. Bonds4

About 4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one

4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one (PubChem CID 171804216) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one.

Molecular Properties

Compound Name4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one
PubChem CID171804216
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one
SMILESCOc1cccc(C/C(N)=C(\C)c2c(N)c3ccccc3oc2=O)c1
InChIInChI=1S/C20H20N2O3/c1-12(16(21)11-13-6-5-7-14(10-13)24-2)18-19(22)15-8-3-4-9-17(15)25-20(18)23/h3-10H,11,21-22H2,1-2H3/b16-12-
InChIKeyWLFMNWPROQHDIY-VBKFSLOCSA-N
XLogP3.32
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[(Z)-3-amino-6-(1,3-benzodioxol-5-ylmethoxy)hex-2-en-2-yl]chromen-2-one
CID 171804300
N-[4-(benzylamino)-2-oxochromen-3-yl]-2-(3-methoxyphenyl)acetamide
CID 17251997
acetamide;2-(3-methoxyphenyl)acetyl chloride
CID 158389550
(3-methoxyphenyl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18098570
4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one
CID 146020961
N'-hydroxy-2-(3-methoxyphenyl)ethanimidamide
CID 4601584
4-(methoxymethyl)-2-oxochromene-3-carboxamide
CID 173091593
N'-hydroxy-2-(3-methoxyphenyl)ethanimidamide;hydrochloride
CID 57368856
(3-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 21435338
1-(2-amino-3-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 107469155
N-[2-(1-benzofuran-3-yl)ethyl]-N'-[(3-methoxyphenyl)methyl]propanediamide
CID 174143781
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one?
The IUPAC name of 4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one (CID 171804216) is 4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one.
What is the SMILES notation for 4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one?
The canonical SMILES for 4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one is COc1cccc(C/C(N)=C(\C)c2c(N)c3ccccc3oc2=O)c1.
What is the InChIKey of 4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one?
The InChIKey is WLFMNWPROQHDIY-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12(16(21)11-13-6-5-7-14(10-13)24-2)18-19(22)15-8-3-4-9-17(15)25-20(18)23/h3-10H,11,21-22H2,1-2H3/b16-12-.
What are the key properties of 4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one?
4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one has a molecular weight of 336.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(Z)-3-amino-4-(3-methoxyphenyl)but-2-en-2-yl]chromen-2-one is sourced from PubChem (CID 171804216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).