2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid

C31H24N2O3 — CID 23648474

IUPAC2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4ccccc34)c2)cc1
InChIInChI=1S/C31H24N2O3/c34-29(35)17-21-13-15-22(16-14-21)19-32-25-10-6-9-24(18-25)30-26-11-4-5-12-28(26)33-20-27(30)31(36)23-7-2-1-3-8-23/h1-16,18,20,32H,17,19H2,(H,34,35)
InChIKeyCHCCPPPOKAASRP-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.37
Rot. Bonds8

About 2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid

2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid (PubChem CID 23648474) has the molecular formula C31H24N2O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid
PubChem CID23648474
Molecular FormulaC31H24N2O3
Molecular Weight472.54 g/mol
Exact Mass472.18
IUPAC Name2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4ccccc34)c2)cc1
InChIInChI=1S/C31H24N2O3/c34-29(35)17-21-13-15-22(16-14-21)19-32-25-10-6-9-24(18-25)30-26-11-4-5-12-28(26)33-20-27(30)31(36)23-7-2-1-3-8-23/h1-16,18,20,32H,17,19H2,(H,34,35)
InChIKeyCHCCPPPOKAASRP-UHFFFAOYSA-N
XLogP6.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid (CID 23648474) is 2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4ccccc34)c2)cc1.
What is the InChIKey of 2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The InChIKey is CHCCPPPOKAASRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O3/c34-29(35)17-21-13-15-22(16-14-21)19-32-25-10-6-9-24(18-25)30-26-11-4-5-12-28(26)33-20-27(30)31(36)23-7-2-1-3-8-23/h1-16,18,20,32H,17,19H2,(H,34,35).
What are the key properties of 2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3-benzoylquinolin-4-yl)anilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 23648474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).