4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole

C22H24F2N2O — CID 123367918

IUPAC4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole
SMILESCC=C(C)C=CC(C)c1nc(-c2ccc3c(c2)=NCC(C(F)F)C=3)c(C)o1
InChIInChI=1S/C22H24F2N2O/c1-5-13(2)6-7-14(3)22-26-20(15(4)27-22)17-9-8-16-10-18(21(23)24)12-25-19(16)11-17/h5-11,14,18,21H,12H2,1-4H3
InChIKeyXDMJHZPZKSCIOQ-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.57
Rot. Bonds5

About 4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole

4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole (PubChem CID 123367918) has the molecular formula C22H24F2N2O and a molecular weight of 370.44 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole
PubChem CID123367918
Molecular FormulaC22H24F2N2O
Molecular Weight370.44 g/mol
Exact Mass370.19
IUPAC Name4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole
SMILESCC=C(C)C=CC(C)c1nc(-c2ccc3c(c2)=NCC(C(F)F)C=3)c(C)o1
InChIInChI=1S/C22H24F2N2O/c1-5-13(2)6-7-14(3)22-26-20(15(4)27-22)17-9-8-16-10-18(21(23)24)12-25-19(16)11-17/h5-11,14,18,21H,12H2,1-4H3
InChIKeyXDMJHZPZKSCIOQ-UHFFFAOYSA-N
XLogP4.57
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorocyclohepta-1,3,6-trien-1-yl)-5-methyl-4-[(2E)-penta-2,4-dien-2-yl]-1,3-oxazole
CID 144879705
2-Methyl-4-prop-1-en-2-yl-5-(trifluoromethyl)-1,3-oxazole
CID 148800021
2,5-Dimethyl-4-prop-1-en-2-yl-1,3-oxazole
CID 123267966
2-Hepta-2,4-dien-2-yl-5-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazole
CID 123484327
4-[(Z)-but-2-en-2-yl]-5-ethenyl-2-methyl-1,3-oxazole;ethane;methane
CID 143984518
4-[(Z)-but-2-en-2-yl]-5-ethenyl-2-methyl-1,3-oxazole;ethane
CID 143984565
Ethane;5-ethyl-2-methyl-4-(2-methylprop-1-enyl)-1,3-oxazole
CID 144347235
N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine
CID 144677324
4-[(Z)-but-2-en-2-yl]-5-ethenyl-2-methyl-1,3-oxazole;ethane
CID 153542411
4-Cyclohepta-1,3,6-trien-1-yl-5-methyl-2-propyl-1,3-oxazole
CID 156301088
5-Methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-2-piperidin-4-yl-1,3-oxazole
CID 163926999
2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazole
CID 170255251

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole?
The IUPAC name of 4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole (CID 123367918) is 4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole.
What is the SMILES notation for 4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole?
The canonical SMILES for 4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole is CC=C(C)C=CC(C)c1nc(-c2ccc3c(c2)=NCC(C(F)F)C=3)c(C)o1.
What is the InChIKey of 4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole?
The InChIKey is XDMJHZPZKSCIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O/c1-5-13(2)6-7-14(3)22-26-20(15(4)27-22)17-9-8-16-10-18(21(23)24)12-25-19(16)11-17/h5-11,14,18,21H,12H2,1-4H3.
What are the key properties of 4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole?
4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole has a molecular weight of 370.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole is sourced from PubChem (CID 123367918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).