methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C23H16Cl2N4O4 — CID 11648714

IUPACmethyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)cc(Cl)c3)cc2[nH]1
InChIInChI=1S/C23H16Cl2N4O4/c1-33-22(31)28-21-26-18-7-6-12(8-19(18)27-21)23(32)17-5-3-2-4-16(17)20(30)29(23)15-10-13(24)9-14(25)11-15/h2-11,32H,1H3,(H2,26,27,28,31)
InChIKeyAMMSHLPKSWMPMO-UHFFFAOYSA-N
MW483.31 g/mol
LogP4.90
Rot. Bonds3

About methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11648714) has the molecular formula C23H16Cl2N4O4 and a molecular weight of 483.31 g/mol. Its IUPAC name is methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11648714
Molecular FormulaC23H16Cl2N4O4
Molecular Weight483.31 g/mol
Exact Mass482.05
IUPAC Namemethyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)cc(Cl)c3)cc2[nH]1
InChIInChI=1S/C23H16Cl2N4O4/c1-33-22(31)28-21-26-18-7-6-12(8-19(18)27-21)23(32)17-5-3-2-4-16(17)20(30)29(23)15-10-13(24)9-14(25)11-15/h2-11,32H,1H3,(H2,26,27,28,31)
InChIKeyAMMSHLPKSWMPMO-UHFFFAOYSA-N
XLogP4.90
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11648714) is methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)cc(Cl)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is AMMSHLPKSWMPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O4/c1-33-22(31)28-21-26-18-7-6-12(8-19(18)27-21)23(32)17-5-3-2-4-16(17)20(30)29(23)15-10-13(24)9-14(25)11-15/h2-11,32H,1H3,(H2,26,27,28,31).
What are the key properties of methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 483.31 g/mol, XLogP of 4.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-(3,5-dichlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11648714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).