2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid

C23H22N2O3 — CID 70940915

IUPAC2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2Cc3c(cccc3C3=CC=CN(C)C3)C2=O)cc1
InChIInChI=1S/C23H22N2O3/c1-15(23(27)28)16-8-10-18(11-9-16)25-14-21-19(6-3-7-20(21)22(25)26)17-5-4-12-24(2)13-17/h3-12,15H,13-14H2,1-2H3,(H,27,28)
InChIKeyBATWRAJBNDABJO-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.88
Rot. Bonds4

About 2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid

2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid (PubChem CID 70940915) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
PubChem CID70940915
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2Cc3c(cccc3C3=CC=CN(C)C3)C2=O)cc1
InChIInChI=1S/C23H22N2O3/c1-15(23(27)28)16-8-10-18(11-9-16)25-14-21-19(6-3-7-20(21)22(25)26)17-5-4-12-24(2)13-17/h3-12,15H,13-14H2,1-2H3,(H,27,28)
InChIKeyBATWRAJBNDABJO-UHFFFAOYSA-N
XLogP3.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
CID 24757845
2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
CID 24757048
2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
CID 24757049
2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid
CID 67992426
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
CID 157469854
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
N-(benzenesulfonyl)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanamide
CID 24757472
2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoic acid
CID 23154771
2-phenylpropanoic acid;hydrate
CID 139796091
2-[4-(3-oxo-1H-isoindol-2-yl)phenoxy]propanoic acid
CID 71339265
butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 56652023
3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 163322451

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid (CID 70940915) is 2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(N2Cc3c(cccc3C3=CC=CN(C)C3)C2=O)cc1.
What is the InChIKey of 2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
The InChIKey is BATWRAJBNDABJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-15(23(27)28)16-8-10-18(11-9-16)25-14-21-19(6-3-7-20(21)22(25)26)17-5-4-12-24(2)13-17/h3-12,15H,13-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid has a molecular weight of 374.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 70940915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).