ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane

C31H38OS — CID 91241217

IUPACethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane
SMILESCC.CCC.Cc1cc(OCc2ccccc2)c(-c2cscc2-c2ccccc2)c(C)c1C
InChIInChI=1S/C26H24OS.C3H8.C2H6/c1-18-14-25(27-15-21-10-6-4-7-11-21)26(20(3)19(18)2)24-17-28-16-23(24)22-12-8-5-9-13-22;1-3-2;1-2/h4-14,16-17H,15H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyVUVJKSRLKIKESG-UHFFFAOYSA-N
MW458.71 g/mol
LogP10.03
Rot. Bonds5

About ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane

ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane (PubChem CID 91241217) has the molecular formula C31H38OS and a molecular weight of 458.71 g/mol. Its IUPAC name is ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane.

Molecular Properties

Compound Nameethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane
PubChem CID91241217
Molecular FormulaC31H38OS
Molecular Weight458.71 g/mol
Exact Mass458.26
IUPAC Nameethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane
SMILESCC.CCC.Cc1cc(OCc2ccccc2)c(-c2cscc2-c2ccccc2)c(C)c1C
InChIInChI=1S/C26H24OS.C3H8.C2H6/c1-18-14-25(27-15-21-10-6-4-7-11-21)26(20(3)19(18)2)24-17-28-16-23(24)22-12-8-5-9-13-22;1-3-2;1-2/h4-14,16-17H,15H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyVUVJKSRLKIKESG-UHFFFAOYSA-N
XLogP10.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene
CID 18718071
1,2-dimethyl-5-phenyl-3-phenylmethoxybenzene
CID 175309090
lithium;ethane;methane;oxopalladium;propane;propanoic acid;tris(3-[2-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophen-3-yl]pyridine);hydroxide
CID 159837916
1-methyl-2-phenyl-3-phenylmethoxybenzene
CID 170694613
6,7-dimethoxy-2-methyl-1-phenyl-4-phenylmethoxynaphthalene
CID 170010936
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
3-phenyl-4-propoxythiophene
CID 57117902
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
4-methoxy-1-methyl-3,5-diphenyl-2-phenylmethoxybenzene
CID 173306143
(3-phenyl-4-phenylmethoxyphenyl)methanol
CID 164896135
2-methyl-4-(4-methylphenyl)-1-phenylmethoxybenzene
CID 142190093
ethanamine;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174428998

Frequently Asked Questions

What is the IUPAC name of ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane?
The IUPAC name of ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane (CID 91241217) is ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane.
What is the SMILES notation for ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane?
The canonical SMILES for ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane is CC.CCC.Cc1cc(OCc2ccccc2)c(-c2cscc2-c2ccccc2)c(C)c1C.
What is the InChIKey of ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane?
The InChIKey is VUVJKSRLKIKESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24OS.C3H8.C2H6/c1-18-14-25(27-15-21-10-6-4-7-11-21)26(20(3)19(18)2)24-17-28-16-23(24)22-12-8-5-9-13-22;1-3-2;1-2/h4-14,16-17H,15H2,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane?
ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane has a molecular weight of 458.71 g/mol, XLogP of 10.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-phenyl-4-(2,3,4-trimethyl-6-phenylmethoxyphenyl)thiophene;propane is sourced from PubChem (CID 91241217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).