methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate

C23H19NO4 — CID 176522452

IUPACmethyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccccc3)cc2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C23H19NO4/c1-27-18-12-13-19-20(14-18)23(22(26)28-2,24-21(19)25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,25)
InChIKeyAKCZPCARUYEWJW-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.52
Rot. Bonds4

About methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate

methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate (PubChem CID 176522452) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate
PubChem CID176522452
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Namemethyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccccc3)cc2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C23H19NO4/c1-27-18-12-13-19-20(14-18)23(22(26)28-2,24-21(19)25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,25)
InChIKeyAKCZPCARUYEWJW-UHFFFAOYSA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dibutyl-5-methoxy-2H-isoindol-1-one
CID 102523277
Methyl 2-[5-[(4-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]-2-methylpropanoate
CID 140125873
2-Benzamido-2-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid
CID 162350845
2-Benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid
CID 162350846
Methyl 1-allyl-5-fluoro-2-(4-methoxybenzyl)-3-oxoisoindoline-1-carboxylate
CID 167507109
Methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate
CID 167507167
methyl (S)-1-allyl-5-fluoro-2-(4-methoxybenzyl)-3-oxoisoindoline-1-carboxylate
CID 169003735
methyl (1R)-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 169003745
methyl (1S)-1-ethyl-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxoisoindole-1-carboxylate
CID 174253218
methyl (1R)-5-fluoro-2-[(4-methoxyphenyl)methyl]-1-(2-methylprop-2-enyl)-3-oxoisoindole-1-carboxylate
CID 175867996
5'-methoxy-2',3'-diphenylspiro[2H-isoindole-3,1'-indene]-1-one
CID 101877314
2'-butyl-4',6'-dimethoxy-3'-phenylspiro[2H-isoindole-3,1'-indene]-1-one
CID 134955776

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate (CID 176522452) is methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate is COC(=O)C1(c2ccc(-c3ccccc3)cc2)NC(=O)c2ccc(OC)cc21.
What is the InChIKey of methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate?
The InChIKey is AKCZPCARUYEWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-27-18-12-13-19-20(14-18)23(22(26)28-2,24-21(19)25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,24,25).
What are the key properties of methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate?
methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-3-oxo-1-(4-phenylphenyl)-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).