5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole

C31H43NOS — CID 102373378

IUPAC5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole
SMILESCCCCCCCc1ccc(-c2cc(-c3ccc(C4CCC(CCCCC)CC4)cc3)no2)s1
InChIInChI=1S/C31H43NOS/c1-3-5-7-8-10-12-28-21-22-31(34-28)30-23-29(32-33-30)27-19-17-26(18-20-27)25-15-13-24(14-16-25)11-9-6-4-2/h17-25H,3-16H2,1-2H3
InChIKeyKPGCTPMMMFWAFZ-UHFFFAOYSA-N
MW477.76 g/mol
LogP10.44
Rot. Bonds13

About 5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole

5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole (PubChem CID 102373378) has the molecular formula C31H43NOS and a molecular weight of 477.76 g/mol. Its IUPAC name is 5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole
PubChem CID102373378
Molecular FormulaC31H43NOS
Molecular Weight477.76 g/mol
Exact Mass477.31
IUPAC Name5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole
SMILESCCCCCCCc1ccc(-c2cc(-c3ccc(C4CCC(CCCCC)CC4)cc3)no2)s1
InChIInChI=1S/C31H43NOS/c1-3-5-7-8-10-12-28-21-22-31(34-28)30-23-29(32-33-30)27-19-17-26(18-20-27)25-15-13-24(14-16-25)11-9-6-4-2/h17-25H,3-16H2,1-2H3
InChIKeyKPGCTPMMMFWAFZ-UHFFFAOYSA-N
XLogP10.44
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.76
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068

Frequently Asked Questions

What is the IUPAC name of 5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole?
The IUPAC name of 5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole (CID 102373378) is 5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole is CCCCCCCc1ccc(-c2cc(-c3ccc(C4CCC(CCCCC)CC4)cc3)no2)s1.
What is the InChIKey of 5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole?
The InChIKey is KPGCTPMMMFWAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NOS/c1-3-5-7-8-10-12-28-21-22-31(34-28)30-23-29(32-33-30)27-19-17-26(18-20-27)25-15-13-24(14-16-25)11-9-6-4-2/h17-25H,3-16H2,1-2H3.
What are the key properties of 5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole?
5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole has a molecular weight of 477.76 g/mol, XLogP of 10.44, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-heptylthiophen-2-yl)-3-[4-(4-pentylcyclohexyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 102373378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).