methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate

C24H21NO5 — CID 176522454

IUPACmethyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(-c3cc(OC)cc(OC)c3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C24H21NO5/c1-28-18-12-16(13-19(14-18)29-2)15-7-6-8-17(11-15)24(23(27)30-3)21-10-5-4-9-20(21)22(26)25-24/h4-14H,1-3H3,(H,25,26)
InChIKeyNUUNNQCXYJSBMW-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.53
Rot. Bonds5

About methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate

methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522454) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522454
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Namemethyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(-c3cc(OC)cc(OC)c3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C24H21NO5/c1-28-18-12-16(13-19(14-18)29-2)15-7-6-8-17(11-15)24(23(27)30-3)21-10-5-4-9-20(21)22(26)25-24/h4-14H,1-3H3,(H,25,26)
InChIKeyNUUNNQCXYJSBMW-UHFFFAOYSA-N
XLogP3.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-Dimethoxyphenyl)-5-fluoroisoindole-1,3-dione
CID 139921370
methyl (2R,3S)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate
CID 101185732
methyl (2S,3R)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate
CID 102288965
4',6'-dimethoxy-2',3'-diphenylspiro[2H-isoindole-3,1'-indene]-1-one
CID 122392070
methyl (2R,3R)-2-benzamido-2-benzyl-3-(2,4-dimethoxyphenyl)pent-4-enoate
CID 134918487
4',6'-dimethoxy-2',3'-dimethylspiro[2H-isoindole-3,1'-indene]-1-one
CID 134955775
2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
CID 134955776
ethyl (1R)-1-[(1R)-5-methoxy-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138974064
methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate
CID 139256939
Methyl 6-methoxy-3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522417
Methyl 6-methoxy-3-oxo-1-(3-(m-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522421
Methyl 6-methoxy-3-oxo-1-(3-(o-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522422

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate (CID 176522454) is methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(-c3cc(OC)cc(OC)c3)c2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is NUUNNQCXYJSBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-28-18-12-16(13-19(14-18)29-2)15-7-6-8-17(11-15)24(23(27)30-3)21-10-5-4-9-20(21)22(26)25-24/h4-14H,1-3H3,(H,25,26).
What are the key properties of methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3,5-dimethoxyphenyl)phenyl]-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).