methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate

C23H18ClNO4 — CID 51349976

IUPACmethyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClNO4/c1-29-22(27)16-8-6-15(7-9-16)14-25-21(26)19-4-2-3-5-20(19)23(25,28)17-10-12-18(24)13-11-17/h2-13,28H,14H2,1H3
InChIKeyYQGYZGTXNKOHHM-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.98
Rot. Bonds4

About methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate

methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate (PubChem CID 51349976) has the molecular formula C23H18ClNO4 and a molecular weight of 407.85 g/mol. Its IUPAC name is methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate
PubChem CID51349976
Molecular FormulaC23H18ClNO4
Molecular Weight407.85 g/mol
Exact Mass407.09
IUPAC Namemethyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClNO4/c1-29-22(27)16-8-6-15(7-9-16)14-25-21(26)19-4-2-3-5-20(19)23(25,28)17-10-12-18(24)13-11-17/h2-13,28H,14H2,1H3
InChIKeyYQGYZGTXNKOHHM-UHFFFAOYSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate (CID 51349976) is methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate?
The InChIKey is YQGYZGTXNKOHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO4/c1-29-22(27)16-8-6-15(7-9-16)14-25-21(26)19-4-2-3-5-20(19)23(25,28)17-10-12-18(24)13-11-17/h2-13,28H,14H2,1H3.
What are the key properties of methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate?
methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate has a molecular weight of 407.85 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzoate is sourced from PubChem (CID 51349976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).