ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate

C24H26FN3O5 — CID 66746911

IUPACethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2cccc(OCC(C)(C)NC(=O)c3ccc(F)c(O)c3)c2c1N
InChIInChI=1S/C24H26FN3O5/c1-5-32-23(31)19-13(2)27-16-7-6-8-18(20(16)21(19)26)33-12-24(3,4)28-22(30)14-9-10-15(25)17(29)11-14/h6-11,29H,5,12H2,1-4H3,(H2,26,27)(H,28,30)
InChIKeyJIIAQIFKWJTQNF-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.73
Rot. Bonds7

About ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate

ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate (PubChem CID 66746911) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate
PubChem CID66746911
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Nameethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2cccc(OCC(C)(C)NC(=O)c3ccc(F)c(O)c3)c2c1N
InChIInChI=1S/C24H26FN3O5/c1-5-32-23(31)19-13(2)27-16-7-6-8-18(20(16)21(19)26)33-12-24(3,4)28-22(30)14-9-10-15(25)17(29)11-14/h6-11,29H,5,12H2,1-4H3,(H2,26,27)(H,28,30)
InChIKeyJIIAQIFKWJTQNF-UHFFFAOYSA-N
XLogP3.73
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate (CID 66746911) is ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate is CCOC(=O)c1c(C)nc2cccc(OCC(C)(C)NC(=O)c3ccc(F)c(O)c3)c2c1N.
What is the InChIKey of ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate?
The InChIKey is JIIAQIFKWJTQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-5-32-23(31)19-13(2)27-16-7-6-8-18(20(16)21(19)26)33-12-24(3,4)28-22(30)14-9-10-15(25)17(29)11-14/h6-11,29H,5,12H2,1-4H3,(H2,26,27)(H,28,30).
What are the key properties of ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate?
ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-[2-[(4-fluoro-3-hydroxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 66746911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).