ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol

C39H42O5 — CID 143539382

IUPACethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol
SMILESCC.Cc1c(OCc2ccccc2)cc(OCc2ccccc2)cc1O[C@H](CCO)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C37H36O5.C2H6/c1-28-36(41-27-31-15-9-4-10-16-31)23-34(40-26-30-13-7-3-8-14-30)24-37(28)42-35(21-22-38)32-17-19-33(20-18-32)39-25-29-11-5-2-6-12-29;1-2/h2-20,23-24,35,38H,21-22,25-27H2,1H3;1-2H3/t35-;/m1./s1
InChIKeyQGEGWSMKTLFUIY-RUQJKXHKSA-N
MW590.76 g/mol
LogP9.26
Rot. Bonds14

About ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol

ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol (PubChem CID 143539382) has the molecular formula C39H42O5 and a molecular weight of 590.76 g/mol. Its IUPAC name is ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Nameethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol
PubChem CID143539382
Molecular FormulaC39H42O5
Molecular Weight590.76 g/mol
Exact Mass590.30
IUPAC Nameethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol
SMILESCC.Cc1c(OCc2ccccc2)cc(OCc2ccccc2)cc1O[C@H](CCO)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C37H36O5.C2H6/c1-28-36(41-27-31-15-9-4-10-16-31)23-34(40-26-30-13-7-3-8-14-30)24-37(28)42-35(21-22-38)32-17-19-33(20-18-32)39-25-29-11-5-2-6-12-29;1-2/h2-20,23-24,35,38H,21-22,25-27H2,1H3;1-2H3/t35-;/m1./s1
InChIKeyQGEGWSMKTLFUIY-RUQJKXHKSA-N
XLogP9.26
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol with MolForge

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Related Compounds

[3-hydroxy-1-(4-phenylmethoxyphenyl)propyl]-methylcarbamic acid
CID 148920800
ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate
CID 23204307
2-methyl-4,6-bis(phenylmethoxy)phenol
CID 11301646
1-ethenyl-2-methyl-3,5-bis(phenylmethoxy)benzene
CID 123206589
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
N,N-dimethyl-3-phenyl-3-(2-phenylmethoxyphenoxy)propan-1-amine
CID 3061511
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
5-phenyl-5-(4-phenylmethoxyphenoxy)pentan-1-amine
CID 118528022
3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropan-1-ol
CID 11290507
(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 11478558
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295

Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol?
The IUPAC name of ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol (CID 143539382) is ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol.
What is the SMILES notation for ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol?
The canonical SMILES for ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol is CC.Cc1c(OCc2ccccc2)cc(OCc2ccccc2)cc1O[C@H](CCO)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol?
The InChIKey is QGEGWSMKTLFUIY-RUQJKXHKSA-N. The full InChI is InChI=1S/C37H36O5.C2H6/c1-28-36(41-27-31-15-9-4-10-16-31)23-34(40-26-30-13-7-3-8-14-30)24-37(28)42-35(21-22-38)32-17-19-33(20-18-32)39-25-29-11-5-2-6-12-29;1-2/h2-20,23-24,35,38H,21-22,25-27H2,1H3;1-2H3/t35-;/m1./s1.
What are the key properties of ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol?
ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol has a molecular weight of 590.76 g/mol, XLogP of 9.26, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-3-[2-methyl-3,5-bis(phenylmethoxy)phenoxy]-3-(4-phenylmethoxyphenyl)propan-1-ol is sourced from PubChem (CID 143539382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).