[(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H23F3O4 — CID 53474412

IUPAC[(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1ccc(C#CC#C[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C25H23F3O4/c1-18(2)22(13-9-8-10-19-14-16-21(30-3)17-15-19)32-23(29)24(31-4,25(26,27)28)20-11-6-5-7-12-20/h5-7,11-12,14-18,22H,1-4H3/t22-,24-/m1/s1
InChIKeyPQLNFIHNXLVGRA-ISKFKSNPSA-N
MW444.45 g/mol
LogP4.72
Rot. Bonds6

About [(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 53474412) has the molecular formula C25H23F3O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is [(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID53474412
Molecular FormulaC25H23F3O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name[(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1ccc(C#CC#C[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C25H23F3O4/c1-18(2)22(13-9-8-10-19-14-16-21(30-3)17-15-19)32-23(29)24(31-4,25(26,27)28)20-11-6-5-7-12-20/h5-7,11-12,14-18,22H,1-4H3/t22-,24-/m1/s1
InChIKeyPQLNFIHNXLVGRA-ISKFKSNPSA-N
XLogP4.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate
CID 23243396
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10794581
[(2R)-2-(2-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23256176
1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol
CID 132570179
[(2S,3S,4R)-1-hydroxy-2,5-dimethyl-4-phenylsulfanylhexan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10766744
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10817041
methyl (2R,3R)-2,4,6,8,10-pentamethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecanoate
CID 11375520

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 53474412) is [(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COc1ccc(C#CC#C[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of [(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is PQLNFIHNXLVGRA-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H23F3O4/c1-18(2)22(13-9-8-10-19-14-16-21(30-3)17-15-19)32-23(29)24(31-4,25(26,27)28)20-11-6-5-7-12-20/h5-7,11-12,14-18,22H,1-4H3/t22-,24-/m1/s1.
What are the key properties of [(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 444.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 53474412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).