(3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C22H23NO5 — CID 40919181

IUPAC(3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCOc1cc2c(cc1CNC(=O)[C@H]1Cc3ccccc3C(=O)O1)O[C@@H](C)C2
InChIInChI=1S/C22H23NO5/c1-3-26-18-10-15-8-13(2)27-19(15)11-16(18)12-23-21(24)20-9-14-6-4-5-7-17(14)22(25)28-20/h4-7,10-11,13,20H,3,8-9,12H2,1-2H3,(H,23,24)/t13-,20+/m0/s1
InChIKeyFPMMVHZGIGGETH-RNODOKPDSA-N
MW381.43 g/mol
LogP2.81
Rot. Bonds5

About (3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 40919181) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID40919181
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCOc1cc2c(cc1CNC(=O)[C@H]1Cc3ccccc3C(=O)O1)O[C@@H](C)C2
InChIInChI=1S/C22H23NO5/c1-3-26-18-10-15-8-13(2)27-19(15)11-16(18)12-23-21(24)20-9-14-6-4-5-7-17(14)22(25)28-20/h4-7,10-11,13,20H,3,8-9,12H2,1-2H3,(H,23,24)/t13-,20+/m0/s1
InChIKeyFPMMVHZGIGGETH-RNODOKPDSA-N
XLogP2.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 40919179
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 24603625
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398128
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
2-ethoxy-N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398889
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 39945260
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-methylbenzamide
CID 7670514
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-methylphenoxy)propanamide
CID 9399189

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 40919181) is (3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is CCOc1cc2c(cc1CNC(=O)[C@H]1Cc3ccccc3C(=O)O1)O[C@@H](C)C2.
What is the InChIKey of (3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is FPMMVHZGIGGETH-RNODOKPDSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-26-18-10-15-8-13(2)27-19(15)11-16(18)12-23-21(24)20-9-14-6-4-5-7-17(14)22(25)28-20/h4-7,10-11,13,20H,3,8-9,12H2,1-2H3,(H,23,24)/t13-,20+/m0/s1.
What are the key properties of (3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 40919181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).