2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid

C18H17NO4 — CID 174188826

IUPAC2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
SMILESCOc1ccc(CN2Cc3ccc(CC(=O)O)cc3C2=O)cc1
InChIInChI=1S/C18H17NO4/c1-23-15-6-3-12(4-7-15)10-19-11-14-5-2-13(9-17(20)21)8-16(14)18(19)22/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeyDMOVVQVMPHWACR-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.48
Rot. Bonds5

About 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid

2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid (PubChem CID 174188826) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
PubChem CID174188826
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
SMILESCOc1ccc(CN2Cc3ccc(CC(=O)O)cc3C2=O)cc1
InChIInChI=1S/C18H17NO4/c1-23-15-6-3-12(4-7-15)10-19-11-14-5-2-13(9-17(20)21)8-16(14)18(19)22/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeyDMOVVQVMPHWACR-UHFFFAOYSA-N
XLogP2.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid (CID 174188826) is 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid is COc1ccc(CN2Cc3ccc(CC(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid?
The InChIKey is DMOVVQVMPHWACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-23-15-6-3-12(4-7-15)10-19-11-14-5-2-13(9-17(20)21)8-16(14)18(19)22/h2-8H,9-11H2,1H3,(H,20,21).
What are the key properties of 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid?
2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid has a molecular weight of 311.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid is sourced from PubChem (CID 174188826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).