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

C23H20N2O4 — CID 176522428

IUPACmethyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Nc3ccccc3)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C23H20N2O4/c1-28-18-11-12-19-20(14-18)23(22(27)29-2,25-21(19)26)15-7-6-10-17(13-15)24-16-8-4-3-5-9-16/h3-14,24H,1-2H3,(H,25,26)
InChIKeyCGXSKOXLQOUVCF-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.60
Rot. Bonds5

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

methyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522428) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522428
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Namemethyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Nc3ccccc3)c2)NC(=O)c2ccc(OC)cc21
InChIInChI=1S/C23H20N2O4/c1-28-18-11-12-19-20(14-18)23(22(27)29-2,25-21(19)26)15-7-6-10-17(13-15)24-16-8-4-3-5-9-16/h3-14,24H,1-2H3,(H,25,26)
InChIKeyCGXSKOXLQOUVCF-UHFFFAOYSA-N
XLogP3.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenoxy]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 145989436
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 145990077
N-(1-oxo-3H-2-benzofuran-5-yl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]acetamide
CID 145990435
[2-(2-Methoxyphenyl)-1,3-dioxoisoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49798845
[1,3-Dioxo-2-(3-propan-2-ylphenyl)isoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49798849
Methyl 4-methoxy-3-[(4-phenylbenzoyl)amino]benzoate
CID 127046856
methyl 4-[2-oxo-2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethoxy]benzoate
CID 145966200
N-(1-oxo-3H-2-benzofuran-5-yl)-2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetamide
CID 145982488
2-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 145988257
2-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenoxy]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 145992289
Methyl 3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]benzoate
CID 168278735
Methyl 4-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]benzoate
CID 168282341

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate (CID 176522428) is methyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(Nc3ccccc3)c2)NC(=O)c2ccc(OC)cc21.
What is the InChIKey of methyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is CGXSKOXLQOUVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-28-18-11-12-19-20(14-18)23(22(27)29-2,25-21(19)26)15-7-6-10-17(13-15)24-16-8-4-3-5-9-16/h3-14,24H,1-2H3,(H,25,26).
What are the key properties of methyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-anilinophenyl)-6-methoxy-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).