2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid

C28H33FN2O4 — CID 22416855

IUPAC2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid
SMILESCCCCC(CCCC)(CC(=O)Nc1cccc(OCc2ccc3ccc(F)cc3n2)c1)C(=O)O
InChIInChI=1S/C28H33FN2O4/c1-3-5-14-28(27(33)34,15-6-4-2)18-26(32)31-22-8-7-9-24(17-22)35-19-23-13-11-20-10-12-21(29)16-25(20)30-23/h7-13,16-17H,3-6,14-15,18-19H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyXBNBASSLEBZZPC-UHFFFAOYSA-N
MW480.58 g/mol
LogP6.73
Rot. Bonds13

About 2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid

2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid (PubChem CID 22416855) has the molecular formula C28H33FN2O4 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid.

Molecular Properties

Compound Name2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid
PubChem CID22416855
Molecular FormulaC28H33FN2O4
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid
SMILESCCCCC(CCCC)(CC(=O)Nc1cccc(OCc2ccc3ccc(F)cc3n2)c1)C(=O)O
InChIInChI=1S/C28H33FN2O4/c1-3-5-14-28(27(33)34,15-6-4-2)18-26(32)31-22-8-7-9-24(17-22)35-19-23-13-11-20-10-12-21(29)16-25(20)30-23/h7-13,16-17H,3-6,14-15,18-19H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyXBNBASSLEBZZPC-UHFFFAOYSA-N
XLogP6.73
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid?
The IUPAC name of 2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid (CID 22416855) is 2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid.
What is the SMILES notation for 2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid?
The canonical SMILES for 2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid is CCCCC(CCCC)(CC(=O)Nc1cccc(OCc2ccc3ccc(F)cc3n2)c1)C(=O)O.
What is the InChIKey of 2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid?
The InChIKey is XBNBASSLEBZZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O4/c1-3-5-14-28(27(33)34,15-6-4-2)18-26(32)31-22-8-7-9-24(17-22)35-19-23-13-11-20-10-12-21(29)16-25(20)30-23/h7-13,16-17H,3-6,14-15,18-19H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid?
2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid has a molecular weight of 480.58 g/mol, XLogP of 6.73, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[2-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 22416855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).