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

C25H32N2O4 — CID 121238075

IUPACN-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide
SMILES[H]/N=c1\oc2ccc3ccc(=O)oc3c2cc1C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C25H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-16-27-25(29)20-17-19-21(30-24(20)26)14-12-18-13-15-22(28)31-23(18)19/h12-15,17,26H,2-11,16H2,1H3,(H,27,29)/b26-24-
InChIKeyULXQARZSFOEACX-LCUIJRPUSA-N
MW424.54 g/mol
LogP5.67
Rot. Bonds12

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

N-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide (PubChem CID 121238075) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide.

Molecular Properties

Compound NameN-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide
PubChem CID121238075
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC NameN-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide
SMILES[H]/N=c1\oc2ccc3ccc(=O)oc3c2cc1C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C25H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-16-27-25(29)20-17-19-21(30-24(20)26)14-12-18-13-15-22(28)31-23(18)19/h12-15,17,26H,2-11,16H2,1H3,(H,27,29)/b26-24-
InChIKeyULXQARZSFOEACX-LCUIJRPUSA-N
XLogP5.67
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(tert-butyl)benzyl)-8-imino-4-methyl-2-oxo-2H,8H-pyrano[2,3-f]chromene-9-carboxamide (4p)
CID 121238088
N-[2-(4-methoxyphenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 869121
N-benzyl-7-methoxy-2-oxo-2H-chromene-3-carboxamide
CID 3164596
N-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 76320834
7-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 118708725
N-[3-(3,5-difluorophenyl)propyl]-7-hydroxy-2-oxochromene-3-carboxamide
CID 137633456
N-[3-(3-fluorophenyl)propyl]-7-hydroxy-2-oxochromene-3-carboxamide
CID 137636103
7-hydroxy-N-[3-(4-methylphenyl)propyl]-2-oxochromene-3-carboxamide
CID 137636440
7-hydroxy-N-[4-(4-hydroxyphenyl)butyl]-2-oxochromene-3-carboxamide
CID 137639882
7-hydroxy-N-[3-(3-hydroxyphenyl)propyl]-2-oxochromene-3-carboxamide
CID 137639883
Akr1B10-IN-1
CID 137642579
7-hydroxy-N-[3-(4-hydroxyphenyl)propyl]-2-oxochromene-3-carboxamide
CID 137646927

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide?
The IUPAC name of N-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide (CID 121238075) is N-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide.
What is the SMILES notation for N-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide?
The canonical SMILES for N-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide is [H]/N=c1\oc2ccc3ccc(=O)oc3c2cc1C(=O)NCCCCCCCCCCCC.
What is the InChIKey of N-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide?
The InChIKey is ULXQARZSFOEACX-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-16-27-25(29)20-17-19-21(30-24(20)26)14-12-18-13-15-22(28)31-23(18)19/h12-15,17,26H,2-11,16H2,1H3,(H,27,29)/b26-24-.
What are the key properties of N-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide?
N-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-8-imino-2-oxopyrano[2,3-f]chromene-9-carboxamide is sourced from PubChem (CID 121238075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).