5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C30H32F2N2O4 — CID 24880341

IUPAC5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCC(Cc1ccc(OCC(F)(F)CCc2ccccc2)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C30H32F2N2O4/c1-20(33-18-27(36)24-11-13-26(35)29-25(24)12-14-28(37)34-29)17-22-7-9-23(10-8-22)38-19-30(31,32)16-15-21-5-3-2-4-6-21/h2-14,20,27,33,35-36H,15-19H2,1H3,(H,34,37)
InChIKeyOUDBXUWELBUUTG-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.13
Rot. Bonds12

About 5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 24880341) has the molecular formula C30H32F2N2O4 and a molecular weight of 522.59 g/mol. Its IUPAC name is 5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID24880341
Molecular FormulaC30H32F2N2O4
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCC(Cc1ccc(OCC(F)(F)CCc2ccccc2)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C30H32F2N2O4/c1-20(33-18-27(36)24-11-13-26(35)29-25(24)12-14-28(37)34-29)17-22-7-9-23(10-8-22)38-19-30(31,32)16-15-21-5-3-2-4-6-21/h2-14,20,27,33,35-36H,15-19H2,1H3,(H,34,37)
InChIKeyOUDBXUWELBUUTG-UHFFFAOYSA-N
XLogP5.13
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 24880341) is 5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CC(Cc1ccc(OCC(F)(F)CCc2ccccc2)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is OUDBXUWELBUUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O4/c1-20(33-18-27(36)24-11-13-26(35)29-25(24)12-14-28(37)34-29)17-22-7-9-23(10-8-22)38-19-30(31,32)16-15-21-5-3-2-4-6-21/h2-14,20,27,33,35-36H,15-19H2,1H3,(H,34,37).
What are the key properties of 5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 522.59 g/mol, XLogP of 5.13, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[4-(2,2-difluoro-4-phenylbutoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 24880341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).