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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Related Compounds

CID 42618016
CID 42618016
CID 3164596
CID 3164596
CID 5428517
CID 5428517
CID 76320834
CID 76320834
CID 76331721
CID 76331721
CID 137636440
CID 137636440
CID 121238073
CID 121238073
CID 121238074
CID 121238074
CID 121238075
CID 121238075
CID 121238076
CID 121238076
CID 121238077
CID 121238077
CID 121238079
CID 121238079

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).