4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde

C21H17F2N3O5 — CID 89389660

IUPAC4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde
SMILESCOc1cc(OC2CN(C(=O)c3nnc(-c4ccc(C(F)F)cc4)o3)C2)ccc1C=O
InChIInChI=1S/C21H17F2N3O5/c1-29-17-8-15(7-6-14(17)11-27)30-16-9-26(10-16)21(28)20-25-24-19(31-20)13-4-2-12(3-5-13)18(22)23/h2-8,11,16,18H,9-10H2,1H3
InChIKeyPCLBSVLQKQQHMW-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.40
Rot. Bonds7

About 4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde

4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde (PubChem CID 89389660) has the molecular formula C21H17F2N3O5 and a molecular weight of 429.38 g/mol. Its IUPAC name is 4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde
PubChem CID89389660
Molecular FormulaC21H17F2N3O5
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Name4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde
SMILESCOc1cc(OC2CN(C(=O)c3nnc(-c4ccc(C(F)F)cc4)o3)C2)ccc1C=O
InChIInChI=1S/C21H17F2N3O5/c1-29-17-8-15(7-6-14(17)11-27)30-16-9-26(10-16)21(28)20-25-24-19(31-20)13-4-2-12(3-5-13)18(22)23/h2-8,11,16,18H,9-10H2,1H3
InChIKeyPCLBSVLQKQQHMW-UHFFFAOYSA-N
XLogP3.40
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(difluoromethoxy)-4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 66655779
[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]-[3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]methanone
CID 56598129
(3-phenoxyazetidin-1-yl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
CID 141329300
[3-[3-methoxy-4-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)phenoxy]azetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
CID 71226289
[3-[4-[(dimethylamino)methyl]phenoxy]azetidin-1-yl]-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methanone
CID 56598127
[3-[4-[[butyl(2-hydroxyethyl)amino]methyl]-2-methylphenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 148608751
[3-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 127030070
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[3-[4-[[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methyl]phenoxy]azetidin-1-yl]methanone
CID 71512275
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
CID 110390931
(2-methoxyphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]azetidin-1-yl]methanone
CID 91905450
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazole-2-carbonyl]piperazin-1-yl]ethanone
CID 110392615

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde?
The IUPAC name of 4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde (CID 89389660) is 4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde.
What is the SMILES notation for 4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde?
The canonical SMILES for 4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde is COc1cc(OC2CN(C(=O)c3nnc(-c4ccc(C(F)F)cc4)o3)C2)ccc1C=O.
What is the InChIKey of 4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde?
The InChIKey is PCLBSVLQKQQHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O5/c1-29-17-8-15(7-6-14(17)11-27)30-16-9-26(10-16)21(28)20-25-24-19(31-20)13-4-2-12(3-5-13)18(22)23/h2-8,11,16,18H,9-10H2,1H3.
What are the key properties of 4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde?
4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde has a molecular weight of 429.38 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl]oxy-2-methoxybenzaldehyde is sourced from PubChem (CID 89389660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).