2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole

C29H41NO2 — CID 67920084

IUPAC2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C3=NCC(CC)O3)cc2)cc1
InChIInChI=1S/C29H41NO2/c1-3-5-6-7-8-9-10-11-12-13-22-31-28-20-18-25(19-21-28)24-14-16-26(17-15-24)29-30-23-27(4-2)32-29/h14-21,27H,3-13,22-23H2,1-2H3
InChIKeyWGJJTIRSYXLQDJ-UHFFFAOYSA-N
MW435.65 g/mol
LogP8.21
Rot. Bonds15

About 2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole

2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole (PubChem CID 67920084) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is 2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole
PubChem CID67920084
Molecular FormulaC29H41NO2
Molecular Weight435.65 g/mol
Exact Mass435.31
IUPAC Name2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C3=NCC(CC)O3)cc2)cc1
InChIInChI=1S/C29H41NO2/c1-3-5-6-7-8-9-10-11-12-13-22-31-28-20-18-25(19-21-28)24-14-16-26(17-15-24)29-30-23-27(4-2)32-29/h14-21,27H,3-13,22-23H2,1-2H3
InChIKeyWGJJTIRSYXLQDJ-UHFFFAOYSA-N
XLogP8.21
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 58.21
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-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
(5R)-5-methyl-2-(4-octoxyphenyl)-4,5-dihydro-1H-imidazole
CID 124676704
1,4-dipentoxybenzene
CID 18314717
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
1-pentoxy-4-phenylbenzene
CID 7021155
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole (CID 67920084) is 2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCCOc1ccc(-c2ccc(C3=NCC(CC)O3)cc2)cc1.
What is the InChIKey of 2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole?
The InChIKey is WGJJTIRSYXLQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO2/c1-3-5-6-7-8-9-10-11-12-13-22-31-28-20-18-25(19-21-28)24-14-16-26(17-15-24)29-30-23-27(4-2)32-29/h14-21,27H,3-13,22-23H2,1-2H3.
What are the key properties of 2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole?
2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole has a molecular weight of 435.65 g/mol, XLogP of 8.21, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 67920084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).