4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid

C22H22FN3O5 — CID 66746555

IUPAC4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)(C)NC(=O)c3ccc(F)c(O)c3)c2c(N)c1C(=O)O
InChIInChI=1S/C22H22FN3O5/c1-11-17(21(29)30)19(24)18-14(25-11)5-4-6-16(18)31-10-22(2,3)26-20(28)12-7-8-13(23)15(27)9-12/h4-9,27H,10H2,1-3H3,(H2,24,25)(H,26,28)(H,29,30)
InChIKeyUCJATXTZBDECMI-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.26
Rot. Bonds6

About 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 66746555) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID66746555
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)(C)NC(=O)c3ccc(F)c(O)c3)c2c(N)c1C(=O)O
InChIInChI=1S/C22H22FN3O5/c1-11-17(21(29)30)19(24)18-14(25-11)5-4-6-16(18)31-10-22(2,3)26-20(28)12-7-8-13(23)15(27)9-12/h4-9,27H,10H2,1-3H3,(H2,24,25)(H,26,28)(H,29,30)
InChIKeyUCJATXTZBDECMI-UHFFFAOYSA-N
XLogP3.26
TPSA134.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid (CID 66746555) is 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid is Cc1nc2cccc(OCC(C)(C)NC(=O)c3ccc(F)c(O)c3)c2c(N)c1C(=O)O.
What is the InChIKey of 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is UCJATXTZBDECMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-11-17(21(29)30)19(24)18-14(25-11)5-4-6-16(18)31-10-22(2,3)26-20(28)12-7-8-13(23)15(27)9-12/h4-9,27H,10H2,1-3H3,(H2,24,25)(H,26,28)(H,29,30).
What are the key properties of 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 427.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 66746555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).