(3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate

C16H17NO6 — CID 54514538

IUPAC(3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(CC)c(OC(=O)C=C)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C16H17NO6/c1-5-10-9-12(22-13(18)7-3)15(17(20)21)11(6-2)16(10)23-14(19)8-4/h7-9H,3-6H2,1-2H3
InChIKeyYLMDFOGWAQVQKW-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.90
Rot. Bonds7

About (3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate

(3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate (PubChem CID 54514538) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is (3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate.

Molecular Properties

Compound Name(3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate
PubChem CID54514538
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(CC)c(OC(=O)C=C)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C16H17NO6/c1-5-10-9-12(22-13(18)7-3)15(17(20)21)11(6-2)16(10)23-14(19)8-4/h7-9H,3-6H2,1-2H3
InChIKeyYLMDFOGWAQVQKW-UHFFFAOYSA-N
XLogP2.90
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate?
The IUPAC name of (3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate (CID 54514538) is (3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate.
What is the SMILES notation for (3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate?
The canonical SMILES for (3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate is C=CC(=O)Oc1cc(CC)c(OC(=O)C=C)c(CC)c1[N+](=O)[O-].
What is the InChIKey of (3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate?
The InChIKey is YLMDFOGWAQVQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-5-10-9-12(22-13(18)7-3)15(17(20)21)11(6-2)16(10)23-14(19)8-4/h7-9H,3-6H2,1-2H3.
What are the key properties of (3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate?
(3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate has a molecular weight of 319.31 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diethyl-2-nitro-4-prop-2-enoyloxyphenyl) prop-2-enoate is sourced from PubChem (CID 54514538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).