3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene

C34H48O4S — CID 169016936

IUPAC3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene
SMILESCCCCCCOc1c(C)sc(-c2ccc(OC)c(-c3cc(C)ccc3OC)c2)c1OCC(CC)CCCC
InChIInChI=1S/C34H48O4S/c1-8-11-13-14-20-37-32-25(5)39-34(33(32)38-23-26(10-3)15-12-9-2)27-17-19-31(36-7)29(22-27)28-21-24(4)16-18-30(28)35-6/h16-19,21-22,26H,8-15,20,23H2,1-7H3
InChIKeyXJYWTWPSMYALNH-UHFFFAOYSA-N
MW552.82 g/mol
LogP10.27
Rot. Bonds17

About 3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene

3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene (PubChem CID 169016936) has the molecular formula C34H48O4S and a molecular weight of 552.82 g/mol. Its IUPAC name is 3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene.

Molecular Properties

Compound Name3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene
PubChem CID169016936
Molecular FormulaC34H48O4S
Molecular Weight552.82 g/mol
Exact Mass552.33
IUPAC Name3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene
SMILESCCCCCCOc1c(C)sc(-c2ccc(OC)c(-c3cc(C)ccc3OC)c2)c1OCC(CC)CCCC
InChIInChI=1S/C34H48O4S/c1-8-11-13-14-20-37-32-25(5)39-34(33(32)38-23-26(10-3)15-12-9-2)27-17-19-31(36-7)29(22-27)28-21-24(4)16-18-30(28)35-6/h16-19,21-22,26H,8-15,20,23H2,1-7H3
InChIKeyXJYWTWPSMYALNH-UHFFFAOYSA-N
XLogP10.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.82
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene
CID 91392165
14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979
2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene
CID 169014058
N-[[2-(2-ethylhexoxy)-5-methylphenyl]methyl]ethanamine
CID 63485344
1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 23594373
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
CID 123611737

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene?
The IUPAC name of 3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene (CID 169016936) is 3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene.
What is the SMILES notation for 3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene?
The canonical SMILES for 3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene is CCCCCCOc1c(C)sc(-c2ccc(OC)c(-c3cc(C)ccc3OC)c2)c1OCC(CC)CCCC.
What is the InChIKey of 3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene?
The InChIKey is XJYWTWPSMYALNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O4S/c1-8-11-13-14-20-37-32-25(5)39-34(33(32)38-23-26(10-3)15-12-9-2)27-17-19-31(36-7)29(22-27)28-21-24(4)16-18-30(28)35-6/h16-19,21-22,26H,8-15,20,23H2,1-7H3.
What are the key properties of 3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene?
3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene has a molecular weight of 552.82 g/mol, XLogP of 10.27, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxy)-4-hexoxy-2-[4-methoxy-3-(2-methoxy-5-methylphenyl)phenyl]-5-methylthiophene is sourced from PubChem (CID 169016936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).