2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one

C21H18N2O5 — CID 135152136

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one
SMILESO=c1cc(CN2Cc3ccccc3C2)occ1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18N2O5/c24-20-9-19(12-22-10-16-5-1-2-6-17(16)11-22)27-14-21(20)28-13-15-4-3-7-18(8-15)23(25)26/h1-9,14H,10-13H2
InChIKeyXIQWALZTDWHMKD-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.64
Rot. Bonds6

About 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one (PubChem CID 135152136) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one
PubChem CID135152136
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one
SMILESO=c1cc(CN2Cc3ccccc3C2)occ1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18N2O5/c24-20-9-19(12-22-10-16-5-1-2-6-17(16)11-22)27-14-21(20)28-13-15-4-3-7-18(8-15)23(25)26/h1-9,14H,10-13H2
InChIKeyXIQWALZTDWHMKD-UHFFFAOYSA-N
XLogP3.64
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151953
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one
CID 135151873
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
2-[(3-nitrophenyl)methoxy]aniline
CID 55032299
methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
CID 7292989
5-[(3-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803011
[4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one
CID 160684042
1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine
CID 67725452
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
CID 135152379
4,4,5,5-tetramethyl-2-[2-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 134820584

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one (CID 135152136) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one is O=c1cc(CN2Cc3ccccc3C2)occ1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one?
The InChIKey is XIQWALZTDWHMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-20-9-19(12-22-10-16-5-1-2-6-17(16)11-22)27-14-21(20)28-13-15-4-3-7-18(8-15)23(25)26/h1-9,14H,10-13H2.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one?
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one has a molecular weight of 378.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(3-nitrophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 135152136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).