N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C18H17NO4 — CID 18169127

IUPACN-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCCONC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C18H17NO4/c1-2-22-19-17(20)13-8-9-15-14(10-13)11-16(23-18(15)21)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3,(H,19,20)
InChIKeyQDIIUOKJNVLGNH-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.82
Rot. Bonds4

About N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 18169127) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound NameN-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID18169127
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC NameN-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESCCONC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C18H17NO4/c1-2-22-19-17(20)13-8-9-15-14(10-13)11-16(23-18(15)21)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3,(H,19,20)
InChIKeyQDIIUOKJNVLGNH-UHFFFAOYSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 18169127) is N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is CCONC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O.
What is the InChIKey of N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is QDIIUOKJNVLGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-22-19-17(20)13-8-9-15-14(10-13)11-16(23-18(15)21)12-6-4-3-5-7-12/h3-10,16H,2,11H2,1H3,(H,19,20).
What are the key properties of N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 18169127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).