2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid

C31H23FN2O3 — CID 23648473

IUPAC2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(F)cccc34)c2)cc1
InChIInChI=1S/C31H23FN2O3/c32-27-11-5-10-25-29(26(19-34-30(25)27)31(37)22-6-2-1-3-7-22)23-8-4-9-24(17-23)33-18-21-14-12-20(13-15-21)16-28(35)36/h1-15,17,19,33H,16,18H2,(H,35,36)
InChIKeyXUAMCPQLEJKSQK-UHFFFAOYSA-N
MW490.53 g/mol
LogP6.51
Rot. Bonds8

About 2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid

2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid (PubChem CID 23648473) has the molecular formula C31H23FN2O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid
PubChem CID23648473
Molecular FormulaC31H23FN2O3
Molecular Weight490.53 g/mol
Exact Mass490.17
IUPAC Name2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(F)cccc34)c2)cc1
InChIInChI=1S/C31H23FN2O3/c32-27-11-5-10-25-29(26(19-34-30(25)27)31(37)22-6-2-1-3-7-22)23-8-4-9-24(17-23)33-18-21-14-12-20(13-15-21)16-28(35)36/h1-15,17,19,33H,16,18H2,(H,35,36)
InChIKeyXUAMCPQLEJKSQK-UHFFFAOYSA-N
XLogP6.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.51
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-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid (CID 23648473) is 2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
The InChIKey is XUAMCPQLEJKSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O3/c32-27-11-5-10-25-29(26(19-34-30(25)27)31(37)22-6-2-1-3-7-22)23-8-4-9-24(17-23)33-18-21-14-12-20(13-15-21)16-28(35)36/h1-15,17,19,33H,16,18H2,(H,35,36).
What are the key properties of 2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid?
2-[4-[[3-(3-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid has a molecular weight of 490.53 g/mol, XLogP of 6.51, 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-benzoyl-8-fluoroquinolin-4-yl)anilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 23648473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).