[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C19H13ClFN3O5 — CID 46511578

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(-c2noc(COC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C19H13ClFN3O5/c1-11-2-5-13(9-15(11)21)19-22-17(29-23-19)10-28-18(25)7-4-12-3-6-14(20)16(8-12)24(26)27/h2-9H,10H2,1H3/b7-4+
InChIKeySUANKUIEHGVSQG-QPJJXVBHSA-N
MW417.78 g/mol
LogP4.50
Rot. Bonds6

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 46511578) has the molecular formula C19H13ClFN3O5 and a molecular weight of 417.78 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID46511578
Molecular FormulaC19H13ClFN3O5
Molecular Weight417.78 g/mol
Exact Mass417.05
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(-c2noc(COC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C19H13ClFN3O5/c1-11-2-5-13(9-15(11)21)19-22-17(29-23-19)10-28-18(25)7-4-12-3-6-14(20)16(8-12)24(26)27/h2-9H,10H2,1H3/b7-4+
InChIKeySUANKUIEHGVSQG-QPJJXVBHSA-N
XLogP4.50
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 46511578) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is Cc1ccc(-c2noc(COC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is SUANKUIEHGVSQG-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H13ClFN3O5/c1-11-2-5-13(9-15(11)21)19-22-17(29-23-19)10-28-18(25)7-4-12-3-6-14(20)16(8-12)24(26)27/h2-9H,10H2,1H3/b7-4+.
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 417.78 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 46511578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).