N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C18H17NO4 — CID 2985275

IUPACN-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccccc1CNC(=O)C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H17NO4/c1-22-15-9-5-3-7-13(15)11-19-17(20)16-10-12-6-2-4-8-14(12)18(21)23-16/h2-9,16H,10-11H2,1H3,(H,19,20)
InChIKeyNNTYOSSAEPYUQC-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.09
Rot. Bonds4

About N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 2985275) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID2985275
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC NameN-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccccc1CNC(=O)C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H17NO4/c1-22-15-9-5-3-7-13(15)11-19-17(20)16-10-12-6-2-4-8-14(12)18(21)23-16/h2-9,16H,10-11H2,1H3,(H,19,20)
InChIKeyNNTYOSSAEPYUQC-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 2985275) is N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is COc1ccccc1CNC(=O)C1Cc2ccccc2C(=O)O1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is NNTYOSSAEPYUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-15-9-5-3-7-13(15)11-19-17(20)16-10-12-6-2-4-8-14(12)18(21)23-16/h2-9,16H,10-11H2,1H3,(H,19,20).
What are the key properties of N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 2985275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).