N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide

C20H14N2O4 — CID 121238079

IUPACN-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide
SMILES[H]/N=c1\oc2ccc3ccc(=O)oc3c2cc1C(=O)NCc1ccccc1
InChIInChI=1S/C20H14N2O4/c21-19-15(20(24)22-11-12-4-2-1-3-5-12)10-14-16(25-19)8-6-13-7-9-17(23)26-18(13)14/h1-10,21H,11H2,(H,22,24)/b21-19-
InChIKeyQBFPHHQGSZNRJB-VZCXRCSSSA-N
MW346.34 g/mol
LogP2.95
Rot. Bonds3

About N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide

N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide (PubChem CID 121238079) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide.

Molecular Properties

Compound NameN-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide
PubChem CID121238079
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC NameN-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide
SMILES[H]/N=c1\oc2ccc3ccc(=O)oc3c2cc1C(=O)NCc1ccccc1
InChIInChI=1S/C20H14N2O4/c21-19-15(20(24)22-11-12-4-2-1-3-5-12)10-14-16(25-19)8-6-13-7-9-17(23)26-18(13)14/h1-10,21H,11H2,(H,22,24)/b21-19-
InChIKeyQBFPHHQGSZNRJB-VZCXRCSSSA-N
XLogP2.95
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide?
The IUPAC name of N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide (CID 121238079) is N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide.
What is the SMILES notation for N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide?
The canonical SMILES for N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide is [H]/N=c1\oc2ccc3ccc(=O)oc3c2cc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide?
The InChIKey is QBFPHHQGSZNRJB-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H14N2O4/c21-19-15(20(24)22-11-12-4-2-1-3-5-12)10-14-16(25-19)8-6-13-7-9-17(23)26-18(13)14/h1-10,21H,11H2,(H,22,24)/b21-19-.
What are the key properties of N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide?
N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide has a molecular weight of 346.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide is sourced from PubChem (CID 121238079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).