4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one

C25H18N2O4 — CID 139231919

IUPAC4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one
SMILESNc1c(C(c2ccccc2)c2c(N)c3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C25H18N2O4/c26-22-15-10-4-6-12-17(15)30-24(28)20(22)19(14-8-2-1-3-9-14)21-23(27)16-11-5-7-13-18(16)31-25(21)29/h1-13,19H,26-27H2
InChIKeyGXYQARRITTVTSQ-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.24
Rot. Bonds3

About 4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one

4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one (PubChem CID 139231919) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one.

Molecular Properties

Compound Name4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one
PubChem CID139231919
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one
SMILESNc1c(C(c2ccccc2)c2c(N)c3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C25H18N2O4/c26-22-15-10-4-6-12-17(15)30-24(28)20(22)19(14-8-2-1-3-9-14)21-23(27)16-11-5-7-13-18(16)31-25(21)29/h1-13,19H,26-27H2
InChIKeyGXYQARRITTVTSQ-UHFFFAOYSA-N
XLogP4.24
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one?
The IUPAC name of 4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one (CID 139231919) is 4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one.
What is the SMILES notation for 4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one?
The canonical SMILES for 4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one is Nc1c(C(c2ccccc2)c2c(N)c3ccccc3oc2=O)c(=O)oc2ccccc12.
What is the InChIKey of 4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one?
The InChIKey is GXYQARRITTVTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c26-22-15-10-4-6-12-17(15)30-24(28)20(22)19(14-8-2-1-3-9-14)21-23(27)16-11-5-7-13-18(16)31-25(21)29/h1-13,19H,26-27H2.
What are the key properties of 4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one?
4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one has a molecular weight of 410.43 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one is sourced from PubChem (CID 139231919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).