N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide

C19H17NO3 — CID 4178697

IUPACN-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide
SMILESCCN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1C
InChIInChI=1S/C19H17NO3/c1-3-20(17-11-7-4-8-13(17)2)18(21)16-12-23-19(22)15-10-6-5-9-14(15)16/h4-12H,3H2,1-2H3
InChIKeyCWHFURJGSLNBLX-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.77
Rot. Bonds3

About N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide

N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide (PubChem CID 4178697) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide
PubChem CID4178697
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC NameN-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide
SMILESCCN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1C
InChIInChI=1S/C19H17NO3/c1-3-20(17-11-7-4-8-13(17)2)18(21)16-12-23-19(22)15-10-6-5-9-14(15)16/h4-12H,3H2,1-2H3
InChIKeyCWHFURJGSLNBLX-UHFFFAOYSA-N
XLogP3.77
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide?
The IUPAC name of N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide (CID 4178697) is N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide.
What is the SMILES notation for N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide?
The canonical SMILES for N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide is CCN(C(=O)c1coc(=O)c2ccccc12)c1ccccc1C.
What is the InChIKey of N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide?
The InChIKey is CWHFURJGSLNBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-3-20(17-11-7-4-8-13(17)2)18(21)16-12-23-19(22)15-10-6-5-9-14(15)16/h4-12H,3H2,1-2H3.
What are the key properties of N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide?
N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide is sourced from PubChem (CID 4178697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).