N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide

C19H17NO5 — CID 3293249

IUPACN-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2coc(=O)c3ccccc23)c1
InChIInChI=1S/C19H17NO5/c1-23-13-7-8-17(24-2)12(9-13)10-20-18(21)16-11-25-19(22)15-6-4-3-5-14(15)16/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeySXHPLYFPNWDSTE-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.74
Rot. Bonds5

About N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide

N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide (PubChem CID 3293249) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide
PubChem CID3293249
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2coc(=O)c3ccccc23)c1
InChIInChI=1S/C19H17NO5/c1-23-13-7-8-17(24-2)12(9-13)10-20-18(21)16-11-25-19(22)15-6-4-3-5-14(15)16/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeySXHPLYFPNWDSTE-UHFFFAOYSA-N
XLogP2.74
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide (CID 3293249) is N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide is COc1ccc(OC)c(CNC(=O)c2coc(=O)c3ccccc23)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide?
The InChIKey is SXHPLYFPNWDSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-23-13-7-8-17(24-2)12(9-13)10-20-18(21)16-11-25-19(22)15-6-4-3-5-14(15)16/h3-9,11H,10H2,1-2H3,(H,20,21).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-1-oxoisochromene-4-carboxamide is sourced from PubChem (CID 3293249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).