4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one

C32H38FNO5S — CID 59434123

IUPAC4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(NCc2ccc(C)c(-c3c(C)cc(OCC4(O)CCS(=O)(=O)CC4)cc3C)c2)cc1F
InChIInChI=1S/C32H38FNO5S/c1-21-5-7-25(19-34-27-10-9-26(30(33)18-27)8-6-24(4)35)17-29(21)31-22(2)15-28(16-23(31)3)39-20-32(36)11-13-40(37,38)14-12-32/h5,7,9-10,15-18,34,36H,6,8,11-14,19-20H2,1-4H3
InChIKeyFLCCLBNTEAEZRA-UHFFFAOYSA-N
MW567.72 g/mol
LogP5.87
Rot. Bonds10

About 4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one

4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one (PubChem CID 59434123) has the molecular formula C32H38FNO5S and a molecular weight of 567.72 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one
PubChem CID59434123
Molecular FormulaC32H38FNO5S
Molecular Weight567.72 g/mol
Exact Mass567.25
IUPAC Name4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(NCc2ccc(C)c(-c3c(C)cc(OCC4(O)CCS(=O)(=O)CC4)cc3C)c2)cc1F
InChIInChI=1S/C32H38FNO5S/c1-21-5-7-25(19-34-27-10-9-26(30(33)18-27)8-6-24(4)35)17-29(21)31-22(2)15-28(16-23(31)3)39-20-32(36)11-13-40(37,38)14-12-32/h5,7,9-10,15-18,34,36H,6,8,11-14,19-20H2,1-4H3
InChIKeyFLCCLBNTEAEZRA-UHFFFAOYSA-N
XLogP5.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate
CID 23157362
trans-ethyl (1S,2S)-2-[2-fluoro-4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate
CID 118629922
cyclopropanecarboxylic acid;4-[[14-[(3-fluoroanilino)methyl]-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]thian-4-ol
CID 144692249
3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002200
3-[4-[[3-[4-[2-[ethyl(2-methylpropanoyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157385
3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157419
2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23157271
4-[[14-(anilinomethyl)-3-methyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]oxymethyl]-1-oxothian-4-ol
CID 144692257
benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 87548793
4-[2-methyl-5-[2-(4-methylphenyl)ethylamino]phenyl]butan-2-one
CID 144767974
N-[5-[(3-fluoro-4-methylphenyl)methylamino]-2-methylphenyl]acetamide
CID 63645883
4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
CID 132991407

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one?
The IUPAC name of 4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one (CID 59434123) is 4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one.
What is the SMILES notation for 4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one?
The canonical SMILES for 4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one is CC(=O)CCc1ccc(NCc2ccc(C)c(-c3c(C)cc(OCC4(O)CCS(=O)(=O)CC4)cc3C)c2)cc1F.
What is the InChIKey of 4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one?
The InChIKey is FLCCLBNTEAEZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FNO5S/c1-21-5-7-25(19-34-27-10-9-26(30(33)18-27)8-6-24(4)35)17-29(21)31-22(2)15-28(16-23(31)3)39-20-32(36)11-13-40(37,38)14-12-32/h5,7,9-10,15-18,34,36H,6,8,11-14,19-20H2,1-4H3.
What are the key properties of 4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one?
4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one has a molecular weight of 567.72 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]-4-methylphenyl]methylamino]phenyl]butan-2-one is sourced from PubChem (CID 59434123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).