methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate

C18H17NO4 — CID 58243740

IUPACmethyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2
InChIInChI=1S/C18H17NO4/c1-22-15-7-3-12(4-8-15)10-19-11-14-6-5-13(18(21)23-2)9-16(14)17(19)20/h3-9H,10-11H2,1-2H3
InChIKeyYNKPZQUQBKDUMI-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.64
Rot. Bonds4

About methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate

methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 58243740) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
PubChem CID58243740
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2
InChIInChI=1S/C18H17NO4/c1-22-15-7-3-12(4-8-15)10-19-11-14-6-5-13(18(21)23-2)9-16(14)17(19)20/h3-9H,10-11H2,1-2H3
InChIKeyYNKPZQUQBKDUMI-UHFFFAOYSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate (CID 58243740) is methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2.
What is the InChIKey of methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is YNKPZQUQBKDUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-15-7-3-12(4-8-15)10-19-11-14-6-5-13(18(21)23-2)9-16(14)17(19)20/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate?
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 58243740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).