(4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane

C47H45FO6 — CID 87661885

IUPAC(4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane
SMILESCCc1c(OCc2ccccc2)cc(OCc2ccccc2)c(-c2ccc(F)c(C)c2)c1CC1O[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O1
InChIInChI=1S/C47H45FO6/c1-3-39-40(27-44-53-46(51-31-36-20-12-6-13-21-36)47(54-44)52-32-37-22-14-7-15-23-37)45(38-24-25-41(48)33(2)26-38)43(50-30-35-18-10-5-11-19-35)28-42(39)49-29-34-16-8-4-9-17-34/h4-26,28,44,46-47H,3,27,29-32H2,1-2H3/t46-,47-/m0/s1
InChIKeyOWVSTONIYVCFGF-MVRBIKRMSA-N
MW724.87 g/mol
LogP10.52
Rot. Bonds16

About (4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane

(4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane (PubChem CID 87661885) has the molecular formula C47H45FO6 and a molecular weight of 724.87 g/mol. Its IUPAC name is (4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane
PubChem CID87661885
Molecular FormulaC47H45FO6
Molecular Weight724.87 g/mol
Exact Mass724.32
IUPAC Name(4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane
SMILESCCc1c(OCc2ccccc2)cc(OCc2ccccc2)c(-c2ccc(F)c(C)c2)c1CC1O[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O1
InChIInChI=1S/C47H45FO6/c1-3-39-40(27-44-53-46(51-31-36-20-12-6-13-21-36)47(54-44)52-32-37-22-14-7-15-23-37)45(38-24-25-41(48)33(2)26-38)43(50-30-35-18-10-5-11-19-35)28-42(39)49-29-34-16-8-4-9-17-34/h4-26,28,44,46-47H,3,27,29-32H2,1-2H3/t46-,47-/m0/s1
InChIKeyOWVSTONIYVCFGF-MVRBIKRMSA-N
XLogP10.52
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-2-fluoro-6-methyl-4-phenylmethoxypyridine
CID 166726090
2-[2-[2-(3,4-dimethoxyphenyl)-6-ethyl-3,5-bis(phenylmethoxy)phenyl]ethoxy]ethanol
CID 23147397
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
2-methyl-4-(4-methylphenyl)-1-phenylmethoxybenzene
CID 142190093
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
2-fluoro-4-(2-phenylmethoxyphenyl)benzoic acid
CID 53228660
2-(3-fluoro-4-phenylmethoxyphenyl)-5-(4-hydroxyphenyl)-6-methoxy-3-methylphenol
CID 23538563
4-[4-(4-bromophenyl)phenyl]-2-fluoro-1-phenylmethoxybenzene
CID 54061452
4-[4-[(2-fluorophenoxy)methyl]phenyl]-2,6-dimethylphenol
CID 130456710
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
N,N-dibenzyl-5-fluoro-4-methyl-2-phenylmethoxyaniline
CID 167437602

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane?
The IUPAC name of (4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane (CID 87661885) is (4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane?
The canonical SMILES for (4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane is CCc1c(OCc2ccccc2)cc(OCc2ccccc2)c(-c2ccc(F)c(C)c2)c1CC1O[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O1.
What is the InChIKey of (4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane?
The InChIKey is OWVSTONIYVCFGF-MVRBIKRMSA-N. The full InChI is InChI=1S/C47H45FO6/c1-3-39-40(27-44-53-46(51-31-36-20-12-6-13-21-36)47(54-44)52-32-37-22-14-7-15-23-37)45(38-24-25-41(48)33(2)26-38)43(50-30-35-18-10-5-11-19-35)28-42(39)49-29-34-16-8-4-9-17-34/h4-26,28,44,46-47H,3,27,29-32H2,1-2H3/t46-,47-/m0/s1.
What are the key properties of (4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane?
(4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane has a molecular weight of 724.87 g/mol, XLogP of 10.52, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[[2-ethyl-6-(4-fluoro-3-methylphenyl)-3,5-bis(phenylmethoxy)phenyl]methyl]-4,5-bis(phenylmethoxy)-1,3-dioxolane is sourced from PubChem (CID 87661885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).