[4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C30H31F2NO6 — CID 148962766

IUPAC[4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)OC(C)C(Cc2cccc(F)c2)Cc2cccc(F)c2)c1OC(C)=O
InChIInChI=1S/C30H31F2NO6/c1-18(13-26(35)28-29(39-20(3)34)27(37-4)11-12-33-28)30(36)38-19(2)23(14-21-7-5-9-24(31)16-21)15-22-8-6-10-25(32)17-22/h5-12,16-19,23H,13-15H2,1-4H3/t18-,19?/m1/s1
InChIKeyPSDKPINCXAWSCM-MRTLOADZSA-N
MW539.58 g/mol
LogP5.54
Rot. Bonds12

About [4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 148962766) has the molecular formula C30H31F2NO6 and a molecular weight of 539.58 g/mol. Its IUPAC name is [4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
PubChem CID148962766
Molecular FormulaC30H31F2NO6
Molecular Weight539.58 g/mol
Exact Mass539.21
IUPAC Name[4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
SMILESCOc1ccnc(C(=O)C[C@@H](C)C(=O)OC(C)C(Cc2cccc(F)c2)Cc2cccc(F)c2)c1OC(C)=O
InChIInChI=1S/C30H31F2NO6/c1-18(13-26(35)28-29(39-20(3)34)27(37-4)11-12-33-28)30(36)38-19(2)23(14-21-7-5-9-24(31)16-21)15-22-8-6-10-25(32)17-22/h5-12,16-19,23H,13-15H2,1-4H3/t18-,19?/m1/s1
InChIKeyPSDKPINCXAWSCM-MRTLOADZSA-N
XLogP5.54
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate with MolForge

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Related Compounds

[(1R,2S)-1-(2,4-difluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 152889250
[(1R,2S)-1-cyclobutyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 158470473
[(2S)-1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161062980
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147851470
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
[(1R,2S)-1-(4-fluoro-2-prop-2-enoxyphenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 162151534
[(2S,3S)-3-(2-chloro-6-fluorophenyl)-4-methylpentan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 149064803
(3-acetyloxy-4-methoxypyridine-2-carbonyl)oxidanium;[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate;[(2S)-1-[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl]oxy-1-oxopropan-2-yl]azanium;methane;chloride
CID 159705461
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157083794
[(2S)-1-propoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147944029
[(2S,3S)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2R)-4-[4-methoxy-3-(2-methylpropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 148560077
[(2R,3R)-3-(4-fluorophenyl)butan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159435766

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The IUPAC name of [4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 148962766) is [4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for [4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The canonical SMILES for [4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)OC(C)C(Cc2cccc(F)c2)Cc2cccc(F)c2)c1OC(C)=O.
What is the InChIKey of [4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
The InChIKey is PSDKPINCXAWSCM-MRTLOADZSA-N. The full InChI is InChI=1S/C30H31F2NO6/c1-18(13-26(35)28-29(39-20(3)34)27(37-4)11-12-33-28)30(36)38-19(2)23(14-21-7-5-9-24(31)16-21)15-22-8-6-10-25(32)17-22/h5-12,16-19,23H,13-15H2,1-4H3/t18-,19?/m1/s1.
What are the key properties of [4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?
[4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 539.58 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 148962766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).