2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one

C27H25NO5 — CID 146339293

IUPAC2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one
SMILESCN1C(=O)c2ccccc2C1(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C27H25NO5/c1-28-26(29)24-4-2-3-5-25(24)27(28,18-6-10-20(11-7-18)30-14-22-16-32-22)19-8-12-21(13-9-19)31-15-23-17-33-23/h2-13,22-23H,14-17H2,1H3
InChIKeyHEYNPSMMZYNAGQ-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.62
Rot. Bonds8

About 2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one

2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one (PubChem CID 146339293) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one.

Molecular Properties

Compound Name2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one
PubChem CID146339293
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one
SMILESCN1C(=O)c2ccccc2C1(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C27H25NO5/c1-28-26(29)24-4-2-3-5-25(24)27(28,18-6-10-20(11-7-18)30-14-22-16-32-22)19-8-12-21(13-9-19)31-15-23-17-33-23/h2-13,22-23H,14-17H2,1H3
InChIKeyHEYNPSMMZYNAGQ-UHFFFAOYSA-N
XLogP3.62
TPSA63.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]-2-[4-(oxiran-2-ylmethoxy)phenyl]indol-3-one
CID 135215512
3-methylidene-1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]-2-phenylisoindole
CID 134374736
2-methyl-3-[4-(4-methylphenoxy)phenyl]-3-(4-methylphenyl)isoindol-1-one
CID 58963193
2-[[4-[9-[4-(cyclopropylmethoxy)phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 88858743
2-[[4-[9-[4-[2-(oxiran-2-yl)ethoxy]phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 178028891
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[9-[4-(cyclopropylmethoxy)phenyl]-9-phenylfluoren-2-yl]oxymethyl]oxirane
CID 178028893
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
2-[[6-[9,18,18,27,27-pentakis[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaenyl]naphthalen-2-yl]oxymethyl]oxirane
CID 89491365
1-chloro-3-[4-[9-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-ol
CID 89157873
3-hydroxy-2-methyl-3-(phenoxymethyl)isoindol-1-one
CID 86053529

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one?
The IUPAC name of 2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one (CID 146339293) is 2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one.
What is the SMILES notation for 2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one?
The canonical SMILES for 2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one is CN1C(=O)c2ccccc2C1(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one?
The InChIKey is HEYNPSMMZYNAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-28-26(29)24-4-2-3-5-25(24)27(28,18-6-10-20(11-7-18)30-14-22-16-32-22)19-8-12-21(13-9-19)31-15-23-17-33-23/h2-13,22-23H,14-17H2,1H3.
What are the key properties of 2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one?
2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one has a molecular weight of 443.50 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one is sourced from PubChem (CID 146339293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).