butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate

C18H17FN2O5 — CID 123250424

IUPACbutyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(F)c1
InChIInChI=1S/C18H17FN2O5/c1-2-3-10-25-18(22)9-5-13-4-7-16(15(19)11-13)26-17-8-6-14(12-20-17)21(23)24/h4-9,11-12H,2-3,10H2,1H3
InChIKeySMVDESMBGLBJBP-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.28
Rot. Bonds8

About butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate

butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate (PubChem CID 123250424) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
PubChem CID123250424
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Namebutyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(F)c1
InChIInChI=1S/C18H17FN2O5/c1-2-3-10-25-18(22)9-5-13-4-7-16(15(19)11-13)26-17-8-6-14(12-20-17)21(23)24/h4-9,11-12H,2-3,10H2,1H3
InChIKeySMVDESMBGLBJBP-UHFFFAOYSA-N
XLogP4.28
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate?
The IUPAC name of butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate (CID 123250424) is butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate.
What is the SMILES notation for butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate?
The canonical SMILES for butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate is CCCCOC(=O)C=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(F)c1.
What is the InChIKey of butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate?
The InChIKey is SMVDESMBGLBJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5/c1-2-3-10-25-18(22)9-5-13-4-7-16(15(19)11-13)26-17-8-6-14(12-20-17)21(23)24/h4-9,11-12H,2-3,10H2,1H3.
What are the key properties of butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate?
butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate has a molecular weight of 360.34 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-fluoro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 123250424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).