5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole

C18H20ClN3O5 — CID 5271690

IUPAC5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2[N+](=O)[O-])on1
InChIInChI=1S/C18H20ClN3O5/c1-12-9-14(27-21-12)5-3-2-4-7-25-17-15(19)10-13(11-16(17)22(23)24)18-20-6-8-26-18/h9-11H,2-8H2,1H3
InChIKeyPNVRSOAWFNXNNV-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.11
Rot. Bonds9

About 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole

5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 5271690) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID5271690
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2[N+](=O)[O-])on1
InChIInChI=1S/C18H20ClN3O5/c1-12-9-14(27-21-12)5-3-2-4-7-25-17-15(19)10-13(11-16(17)22(23)24)18-20-6-8-26-18/h9-11H,2-8H2,1H3
InChIKeyPNVRSOAWFNXNNV-UHFFFAOYSA-N
XLogP4.11
TPSA99.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole (CID 5271690) is 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2[N+](=O)[O-])on1.
What is the InChIKey of 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is PNVRSOAWFNXNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-12-9-14(27-21-12)5-3-2-4-7-25-17-15(19)10-13(11-16(17)22(23)24)18-20-6-8-26-18/h9-11H,2-8H2,1H3.
What are the key properties of 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 393.83 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)-6-nitrophenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 5271690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).