2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid

C26H23NO3 — CID 123814607

IUPAC2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid
SMILESCc1ccc(C(C)(C(=O)O)n2c(-c3cccc(C)c3)cc3ccccc3c2=O)cc1
InChIInChI=1S/C26H23NO3/c1-17-11-13-21(14-12-17)26(3,25(29)30)27-23(20-9-6-7-18(2)15-20)16-19-8-4-5-10-22(19)24(27)28/h4-16H,1-3H3,(H,29,30)
InChIKeyXYBGYTQOHKZCAP-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.13
Rot. Bonds4

About 2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid

2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid (PubChem CID 123814607) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid
PubChem CID123814607
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid
SMILESCc1ccc(C(C)(C(=O)O)n2c(-c3cccc(C)c3)cc3ccccc3c2=O)cc1
InChIInChI=1S/C26H23NO3/c1-17-11-13-21(14-12-17)26(3,25(29)30)27-23(20-9-6-7-18(2)15-20)16-19-8-4-5-10-22(19)24(27)28/h4-16H,1-3H3,(H,29,30)
InChIKeyXYBGYTQOHKZCAP-UHFFFAOYSA-N
XLogP5.13
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 66882876
[2-(3-methylphenyl)-4-oxoquinazolin-3-yl] 4-methylbenzoate
CID 118737735
N-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 170732468
tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene
CID 157494784
phenanthrene;toluene
CID 158347700
anthracene;tris(1,1'-biphenyl);tert-butylbenzene;heptakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;toluene
CID 163831786
2-methyl-2-[6-methyl-2-(3-methylphenyl)imidazo[4,5-b]pyridin-3-yl]propanoic acid
CID 93209557
3-(4-tert-butylphenyl)-2-(7-methylquinolin-8-yl)isoquinolin-1-one
CID 164511182
anthracene;bis(1,1'-biphenyl);1,4-diphenylbenzene;ethane;naphthalene;phenanthrene;toluene
CID 161125240
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
9-(3-methylphenyl)-2,7-diphenylanthracene
CID 142700269
6-(3-methylphenyl)benzimidazolo[2,1-a]isoquinoline
CID 138980951

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid?
The IUPAC name of 2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid (CID 123814607) is 2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid is Cc1ccc(C(C)(C(=O)O)n2c(-c3cccc(C)c3)cc3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid?
The InChIKey is XYBGYTQOHKZCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-17-11-13-21(14-12-17)26(3,25(29)30)27-23(20-9-6-7-18(2)15-20)16-19-8-4-5-10-22(19)24(27)28/h4-16H,1-3H3,(H,29,30).
What are the key properties of 2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid?
2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid has a molecular weight of 397.47 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-[3-(3-methylphenyl)-1-oxoisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 123814607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).