methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate

C23H21NO4 — CID 71812065

IUPACmethyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate
SMILESCOC(=O)c1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c2CCCC3=O)c1
InChIInChI=1S/C23H21NO4/c1-14-21-17(9-6-10-19(21)25)22(24-14)18-13-15(23(26)27-2)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,24H,6,9-10H2,1-2H3
InChIKeyNPKQOBAGAPKRFP-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.09
Rot. Bonds4

About methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate

methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate (PubChem CID 71812065) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate
PubChem CID71812065
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Namemethyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate
SMILESCOC(=O)c1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c2CCCC3=O)c1
InChIInChI=1S/C23H21NO4/c1-14-21-17(9-6-10-19(21)25)22(24-14)18-13-15(23(26)27-2)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,24H,6,9-10H2,1-2H3
InChIKeyNPKQOBAGAPKRFP-UHFFFAOYSA-N
XLogP5.09
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate with MolForge

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Related Compounds

5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11h
CID 44157827
ethyl 4-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 668608
5-hydroxy-1H-benzo[g]indole-3-carboxylate, 11i
CID 44157554
US9776990, Example 2
CID 71811973
1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydro-4H-isoindol-4-one
CID 71812048
US9776990, Example 55
CID 71812067
7-methoxy-3-methyl-8-(3-methylbut-2-enyl)-9H-carbazole-1,4-dione
CID 375141
3-methoxychromeno[4,3-b]indol-6(11H)-one
CID 1042773
ethyl 4-[2-(4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2122323
ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 15945526
ethyl 6-(2,5-dimethoxyphenyl)-3-(2-methylbenzyl)-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 15989741
ethyl 3-(2-methoxybenzyl)-4-oxo-6-phenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 15989760

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate?
The IUPAC name of methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate (CID 71812065) is methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate.
What is the SMILES notation for methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate?
The canonical SMILES for methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate is COC(=O)c1ccc(Oc2ccccc2)c(-c2[nH]c(C)c3c2CCCC3=O)c1.
What is the InChIKey of methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate?
The InChIKey is NPKQOBAGAPKRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-14-21-17(9-6-10-19(21)25)22(24-14)18-13-15(23(26)27-2)11-12-20(18)28-16-7-4-3-5-8-16/h3-5,7-8,11-13,24H,6,9-10H2,1-2H3.
What are the key properties of methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate?
methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate has a molecular weight of 375.42 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyl-4-oxo-2,5,6,7-tetrahydroisoindol-1-yl)-4-phenoxybenzoate is sourced from PubChem (CID 71812065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).