4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

C27H34ClF2NO — CID 15008041

IUPAC4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(Cl)c1
InChIInChI=1S/C27H34ClF2NO/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-21(22(28)18-20)25-19-32-27(31-25)26-23(29)14-12-15-24(26)30/h12,14-18,25H,2-11,13,19H2,1H3
InChIKeyRVHFJPGSQNTQBS-UHFFFAOYSA-N
MW462.02 g/mol
LogP8.60
Rot. Bonds13

About 4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15008041) has the molecular formula C27H34ClF2NO and a molecular weight of 462.02 g/mol. Its IUPAC name is 4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15008041
Molecular FormulaC27H34ClF2NO
Molecular Weight462.02 g/mol
Exact Mass461.23
IUPAC Name4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(Cl)c1
InChIInChI=1S/C27H34ClF2NO/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-21(22(28)18-20)25-19-32-27(31-25)26-23(29)14-12-15-24(26)30/h12,14-18,25H,2-11,13,19H2,1H3
InChIKeyRVHFJPGSQNTQBS-UHFFFAOYSA-N
XLogP8.60
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.02
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 15008041) is 4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is RVHFJPGSQNTQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF2NO/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-21(22(28)18-20)25-19-32-27(31-25)26-23(29)14-12-15-24(26)30/h12,14-18,25H,2-11,13,19H2,1H3.
What are the key properties of 4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 462.02 g/mol, XLogP of 8.60, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-dodecylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15008041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).