2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

C23H18N4O7S — CID 70694745

IUPAC2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O7S/c1-32-21-12-17(6-11-20(21)33-13-15-2-7-18(8-3-15)26(28)29)22-24-25-23(34-22)35-14-16-4-9-19(10-5-16)27(30)31/h2-12H,13-14H2,1H3
InChIKeySRFRLBUFCPZIQY-UHFFFAOYSA-N
MW494.49 g/mol
LogP5.43
Rot. Bonds10

About 2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 70694745) has the molecular formula C23H18N4O7S and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID70694745
Molecular FormulaC23H18N4O7S
Molecular Weight494.49 g/mol
Exact Mass494.09
IUPAC Name2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O7S/c1-32-21-12-17(6-11-20(21)33-13-15-2-7-18(8-3-15)26(28)29)22-24-25-23(34-22)35-14-16-4-9-19(10-5-16)27(30)31/h2-12H,13-14H2,1H3
InChIKeySRFRLBUFCPZIQY-UHFFFAOYSA-N
XLogP5.43
TPSA143.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1490571
2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60524480
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 808887
2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82240282
2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 19060472
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931
5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine
CID 91681821
2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212308
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 70694745) is 2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is COc1cc(-c2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is SRFRLBUFCPZIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O7S/c1-32-21-12-17(6-11-20(21)33-13-15-2-7-18(8-3-15)26(28)29)22-24-25-23(34-22)35-14-16-4-9-19(10-5-16)27(30)31/h2-12H,13-14H2,1H3.
What are the key properties of 2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 494.49 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 70694745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).