2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one

C19H13NO4 — CID 118733386

IUPAC2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one
SMILESNc1oc2ccccc2c(=O)c1/C=C1\COc2ccccc2C1=O
InChIInChI=1S/C19H13NO4/c20-19-14(18(22)13-6-2-4-8-16(13)24-19)9-11-10-23-15-7-3-1-5-12(15)17(11)21/h1-9H,10,20H2/b11-9+
InChIKeyMKJSJENRIWYKKT-PKNBQFBNSA-N
MW319.32 g/mol
LogP3.03
Rot. Bonds1

About 2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one

2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one (PubChem CID 118733386) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one.

Molecular Properties

Compound Name2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one
PubChem CID118733386
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one
SMILESNc1oc2ccccc2c(=O)c1/C=C1\COc2ccccc2C1=O
InChIInChI=1S/C19H13NO4/c20-19-14(18(22)13-6-2-4-8-16(13)24-19)9-11-10-23-15-7-3-1-5-12(15)17(11)21/h1-9H,10,20H2/b11-9+
InChIKeyMKJSJENRIWYKKT-PKNBQFBNSA-N
XLogP3.03
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one?
The IUPAC name of 2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one (CID 118733386) is 2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one.
What is the SMILES notation for 2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one?
The canonical SMILES for 2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one is Nc1oc2ccccc2c(=O)c1/C=C1\COc2ccccc2C1=O.
What is the InChIKey of 2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one?
The InChIKey is MKJSJENRIWYKKT-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H13NO4/c20-19-14(18(22)13-6-2-4-8-16(13)24-19)9-11-10-23-15-7-3-1-5-12(15)17(11)21/h1-9H,10,20H2/b11-9+.
What are the key properties of 2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one?
2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one has a molecular weight of 319.32 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(E)-(4-oxochromen-3-ylidene)methyl]chromen-4-one is sourced from PubChem (CID 118733386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).