methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C29H22N4O5 — CID 11706119

IUPACmethyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C29H22N4O5/c1-37-28(35)32-27-30-24-15-14-18(16-25(24)31-27)29(36)23-13-6-5-12-22(23)26(34)33(29)19-8-7-11-21(17-19)38-20-9-3-2-4-10-20/h2-17,36H,1H3,(H2,30,31,32,35)
InChIKeyNGVFXQHHBHFFMO-UHFFFAOYSA-N
MW506.52 g/mol
LogP5.39
Rot. Bonds5

About methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11706119) has the molecular formula C29H22N4O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11706119
Molecular FormulaC29H22N4O5
Molecular Weight506.52 g/mol
Exact Mass506.16
IUPAC Namemethyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C29H22N4O5/c1-37-28(35)32-27-30-24-15-14-18(16-25(24)31-27)29(36)23-13-6-5-12-22(23)26(34)33(29)19-8-7-11-21(17-19)38-20-9-3-2-4-10-20/h2-17,36H,1H3,(H2,30,31,32,35)
InChIKeyNGVFXQHHBHFFMO-UHFFFAOYSA-N
XLogP5.39
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11706119) is methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is NGVFXQHHBHFFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O5/c1-37-28(35)32-27-30-24-15-14-18(16-25(24)31-27)29(36)23-13-6-5-12-22(23)26(34)33(29)19-8-7-11-21(17-19)38-20-9-3-2-4-10-20/h2-17,36H,1H3,(H2,30,31,32,35).
What are the key properties of methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 506.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11706119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).