ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C27H33FO4 — CID 67861281

IUPACethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@@]1(C=Cc2c(C)cc(C)cc2-c2ccc(F)c(C)c2)CCOC(C)(C)O1
InChIInChI=1S/C27H33FO4/c1-7-30-25(29)17-27(12-13-31-26(5,6)32-27)11-10-22-19(3)14-18(2)15-23(22)21-8-9-24(28)20(4)16-21/h8-11,14-16H,7,12-13,17H2,1-6H3/t27-/m1/s1
InChIKeyLCKWRHAQMLAOSN-HHHXNRCGSA-N
MW440.56 g/mol
LogP6.30
Rot. Bonds6

About ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 67861281) has the molecular formula C27H33FO4 and a molecular weight of 440.56 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID67861281
Molecular FormulaC27H33FO4
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC Nameethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@@]1(C=Cc2c(C)cc(C)cc2-c2ccc(F)c(C)c2)CCOC(C)(C)O1
InChIInChI=1S/C27H33FO4/c1-7-30-25(29)17-27(12-13-31-26(5,6)32-27)11-10-22-19(3)14-18(2)15-23(22)21-8-9-24(28)20(4)16-21/h8-11,14-16H,7,12-13,17H2,1-6H3/t27-/m1/s1
InChIKeyLCKWRHAQMLAOSN-HHHXNRCGSA-N
XLogP6.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 67861228
2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid
CID 54336084
ethyl 2-(2,2,4-trimethyl-1,3-dioxan-4-yl)acetate
CID 141390205
2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 57233076
[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate
CID 70521640
methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate
CID 54417663
4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid
CID 70518909
ethyl 2-[3-(4-fluoro-3-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate
CID 118871578
(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-1-en-1-ol
CID 70518405
(2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane
CID 56629773
5-ethyl-3-(4-fluoro-3-methylphenyl)thiophen-2-amine
CID 82366217
1-ethyl-4-(4-fluoro-3-methylphenyl)pyrazole-5-carboxylic acid
CID 122568449

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 67861281) is ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@@]1(C=Cc2c(C)cc(C)cc2-c2ccc(F)c(C)c2)CCOC(C)(C)O1.
What is the InChIKey of ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is LCKWRHAQMLAOSN-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H33FO4/c1-7-30-25(29)17-27(12-13-31-26(5,6)32-27)11-10-22-19(3)14-18(2)15-23(22)21-8-9-24(28)20(4)16-21/h8-11,14-16H,7,12-13,17H2,1-6H3/t27-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 440.56 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 67861281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).