2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid

C29H27NO3 — CID 157132619

IUPAC2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid
SMILESCc1ccc(CCCC(=O)c2ccc(Cc3ncc(CC(=O)O)c4ccccc34)cc2)cc1
InChIInChI=1S/C29H27NO3/c1-20-9-11-21(12-10-20)5-4-8-28(31)23-15-13-22(14-16-23)17-27-26-7-3-2-6-25(26)24(19-30-27)18-29(32)33/h2-3,6-7,9-16,19H,4-5,8,17-18H2,1H3,(H,32,33)
InChIKeyAJGDJXSKBXPWOX-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.97
Rot. Bonds9

About 2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid

2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid (PubChem CID 157132619) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid
PubChem CID157132619
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid
SMILESCc1ccc(CCCC(=O)c2ccc(Cc3ncc(CC(=O)O)c4ccccc34)cc2)cc1
InChIInChI=1S/C29H27NO3/c1-20-9-11-21(12-10-20)5-4-8-28(31)23-15-13-22(14-16-23)17-27-26-7-3-2-6-25(26)24(19-30-27)18-29(32)33/h2-3,6-7,9-16,19H,4-5,8,17-18H2,1H3,(H,32,33)
InChIKeyAJGDJXSKBXPWOX-UHFFFAOYSA-N
XLogP5.97
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid with MolForge

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Related Compounds

2-[4-({[3-(3-Benzoylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648474
Insnnvnwdycobu-uhfffaoysa-
CID 13147660
2-([1,1'-Biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid
CID 133107895
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
2-[1-[4-[2-(4-Chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid
CID 56653431
2-[1-[4-[2-(4-Chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
CID 56653781
5-(2-Methylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57394444
3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoic acid
CID 136166845
4-[4-[(1R,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166852
2-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
CID 136166866

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid (CID 157132619) is 2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid is Cc1ccc(CCCC(=O)c2ccc(Cc3ncc(CC(=O)O)c4ccccc34)cc2)cc1.
What is the InChIKey of 2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid?
The InChIKey is AJGDJXSKBXPWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c1-20-9-11-21(12-10-20)5-4-8-28(31)23-15-13-22(14-16-23)17-27-26-7-3-2-6-25(26)24(19-30-27)18-29(32)33/h2-3,6-7,9-16,19H,4-5,8,17-18H2,1H3,(H,32,33).
What are the key properties of 2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid?
2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid has a molecular weight of 437.54 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 157132619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).