3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene

C30H40O3S — CID 155899344

IUPAC3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene
SMILESCOc1ccc(-c2ccc(OCCCCCCCCCCCCOCc3ccsc3)cc2)cc1
InChIInChI=1S/C30H40O3S/c1-31-29-16-12-27(13-17-29)28-14-18-30(19-15-28)33-22-11-9-7-5-3-2-4-6-8-10-21-32-24-26-20-23-34-25-26/h12-20,23,25H,2-11,21-22,24H2,1H3
InChIKeyOYGNBCXCHXVGID-UHFFFAOYSA-N
MW480.71 g/mol
LogP8.92
Rot. Bonds18

About 3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene

3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene (PubChem CID 155899344) has the molecular formula C30H40O3S and a molecular weight of 480.71 g/mol. Its IUPAC name is 3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene.

Molecular Properties

Compound Name3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene
PubChem CID155899344
Molecular FormulaC30H40O3S
Molecular Weight480.71 g/mol
Exact Mass480.27
IUPAC Name3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene
SMILESCOc1ccc(-c2ccc(OCCCCCCCCCCCCOCc3ccsc3)cc2)cc1
InChIInChI=1S/C30H40O3S/c1-31-29-16-12-27(13-17-29)28-14-18-30(19-15-28)33-22-11-9-7-5-3-2-4-6-8-10-21-32-24-26-20-23-34-25-26/h12-20,23,25H,2-11,21-22,24H2,1H3
InChIKeyOYGNBCXCHXVGID-UHFFFAOYSA-N
XLogP8.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 100928934
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CID 101026265
4-[4-[3-(thiophen-3-ylmethoxy)propoxy]phenyl]piperidine
CID 142663971
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941439
1-(4-methoxyphenoxy)-6-[(4-methoxyphenyl)methoxy]hexan-2-ol
CID 10970441
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
1-[2-(2-hexoxyethoxy)ethoxy]-4-methoxybenzene
CID 58828240
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-methoxy-4-(undec-8-ynoxymethyl)benzene
CID 118084775
1-(methoxymethoxy)-4-[4-[4-(pentoxymethyl)phenyl]phenyl]benzene
CID 139620360
6-[[4-(2-hydroxyethoxy)phenyl]methoxy]hexan-1-ol
CID 126733127

Frequently Asked Questions

What is the IUPAC name of 3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene?
The IUPAC name of 3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene (CID 155899344) is 3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene.
What is the SMILES notation for 3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene?
The canonical SMILES for 3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene is COc1ccc(-c2ccc(OCCCCCCCCCCCCOCc3ccsc3)cc2)cc1.
What is the InChIKey of 3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene?
The InChIKey is OYGNBCXCHXVGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O3S/c1-31-29-16-12-27(13-17-29)28-14-18-30(19-15-28)33-22-11-9-7-5-3-2-4-6-8-10-21-32-24-26-20-23-34-25-26/h12-20,23,25H,2-11,21-22,24H2,1H3.
What are the key properties of 3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene?
3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene has a molecular weight of 480.71 g/mol, XLogP of 8.92, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene is sourced from PubChem (CID 155899344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).