1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride

C27H30ClF2NO3 — CID 57396306

IUPAC1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
SMILESCC(C)N(CC(O)COc1ccc(F)cc1C(=O)CCc1ccc(F)cc1)c1ccccc1.Cl
InChIInChI=1S/C27H29F2NO3.ClH/c1-19(2)30(23-6-4-3-5-7-23)17-24(31)18-33-27-15-13-22(29)16-25(27)26(32)14-10-20-8-11-21(28)12-9-20;/h3-9,11-13,15-16,19,24,31H,10,14,17-18H2,1-2H3;1H
InChIKeyMQLWOFYFWKVBRJ-UHFFFAOYSA-N
MW489.99 g/mol
LogP5.86
Rot. Bonds11

About 1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride

1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride (PubChem CID 57396306) has the molecular formula C27H30ClF2NO3 and a molecular weight of 489.99 g/mol. Its IUPAC name is 1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
PubChem CID57396306
Molecular FormulaC27H30ClF2NO3
Molecular Weight489.99 g/mol
Exact Mass489.19
IUPAC Name1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
SMILESCC(C)N(CC(O)COc1ccc(F)cc1C(=O)CCc1ccc(F)cc1)c1ccccc1.Cl
InChIInChI=1S/C27H29F2NO3.ClH/c1-19(2)30(23-6-4-3-5-7-23)17-24(31)18-33-27-15-13-22(29)16-25(27)26(32)14-10-20-8-11-21(28)12-9-20;/h3-9,11-13,15-16,19,24,31H,10,14,17-18H2,1-2H3;1H
InChIKeyMQLWOFYFWKVBRJ-UHFFFAOYSA-N
XLogP5.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride 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 1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride (CID 57396306) is 1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride is CC(C)N(CC(O)COc1ccc(F)cc1C(=O)CCc1ccc(F)cc1)c1ccccc1.Cl.
What is the InChIKey of 1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
The InChIKey is MQLWOFYFWKVBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO3.ClH/c1-19(2)30(23-6-4-3-5-7-23)17-24(31)18-33-27-15-13-22(29)16-25(27)26(32)14-10-20-8-11-21(28)12-9-20;/h3-9,11-13,15-16,19,24,31H,10,14,17-18H2,1-2H3;1H.
What are the key properties of 1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?
1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride has a molecular weight of 489.99 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 57396306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).