N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine

C18H16F2N4O6 — CID 75478384

IUPACN-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc(-c2nnc(NCc3ccc(OC(F)F)c(OC)c3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C18H16F2N4O6/c1-27-12-6-3-10(4-7-12)16-22-23-18(30-16)21-9-11-5-8-13(29-17(19)20)15(28-2)14(11)24(25)26/h3-8,17H,9H2,1-2H3,(H,21,23)
InChIKeyCCYJQPBIGXPPFI-UHFFFAOYSA-N
MW422.34 g/mol
LogP3.88
Rot. Bonds9

About N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine

N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 75478384) has the molecular formula C18H16F2N4O6 and a molecular weight of 422.34 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID75478384
Molecular FormulaC18H16F2N4O6
Molecular Weight422.34 g/mol
Exact Mass422.10
IUPAC NameN-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc(-c2nnc(NCc3ccc(OC(F)F)c(OC)c3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C18H16F2N4O6/c1-27-12-6-3-10(4-7-12)16-22-23-18(30-16)21-9-11-5-8-13(29-17(19)20)15(28-2)14(11)24(25)26/h3-8,17H,9H2,1-2H3,(H,21,23)
InChIKeyCCYJQPBIGXPPFI-UHFFFAOYSA-N
XLogP3.88
TPSA121.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 142725456
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 5111728
N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-amine
CID 75520323
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 17458845
5-(4-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 86817496
2-[4-(difluoromethoxy)phenyl]-5-[4-[(4-methoxyphenoxy)methyl]phenyl]-1,3,4-oxadiazole
CID 19550341
2-[4-(difluoromethoxy)phenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19542351
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19550804
2-[(4-methoxy-2-nitrophenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 26035873
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 71521216
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4797360
1-amino-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 71521325

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine (CID 75478384) is N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine is COc1ccc(-c2nnc(NCc3ccc(OC(F)F)c(OC)c3[N+](=O)[O-])o2)cc1.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is CCYJQPBIGXPPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O6/c1-27-12-6-3-10(4-7-12)16-22-23-18(30-16)21-9-11-5-8-13(29-17(19)20)15(28-2)14(11)24(25)26/h3-8,17H,9H2,1-2H3,(H,21,23).
What are the key properties of N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 422.34 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-methoxy-2-nitrophenyl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 75478384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).