N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide

C25H24N2O4 — CID 121238088

IUPACN-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide
SMILES[H]/N=c1\oc2ccc3c(C)cc(=O)oc3c2cc1C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H24N2O4/c1-14-11-21(28)31-22-17(14)9-10-20-18(22)12-19(23(26)30-20)24(29)27-13-15-5-7-16(8-6-15)25(2,3)4/h5-12,26H,13H2,1-4H3,(H,27,29)/b26-23-
InChIKeyUMTKCFJRDJJORY-RWEWTDSWSA-N
MW416.48 g/mol
LogP4.55
Rot. Bonds3

About N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide

N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide (PubChem CID 121238088) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide
PubChem CID121238088
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC NameN-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide
SMILES[H]/N=c1\oc2ccc3c(C)cc(=O)oc3c2cc1C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H24N2O4/c1-14-11-21(28)31-22-17(14)9-10-20-18(22)12-19(23(26)30-20)24(29)27-13-15-5-7-16(8-6-15)25(2,3)4/h5-12,26H,13H2,1-4H3,(H,27,29)/b26-23-
InChIKeyUMTKCFJRDJJORY-RWEWTDSWSA-N
XLogP4.55
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.55
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-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide (CID 121238088) is N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide is [H]/N=c1\oc2ccc3c(C)cc(=O)oc3c2cc1C(=O)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide?
The InChIKey is UMTKCFJRDJJORY-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-14-11-21(28)31-22-17(14)9-10-20-18(22)12-19(23(26)30-20)24(29)27-13-15-5-7-16(8-6-15)25(2,3)4/h5-12,26H,13H2,1-4H3,(H,27,29)/b26-23-.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide?
N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-8-imino-4-methyl-2-oxopyrano[2,3-f]chromene-9-carboxamide is sourced from PubChem (CID 121238088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).