(2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate

C17H15NO5 — CID 142526416

IUPAC(2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate
SMILESC=CCc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C17H15NO5/c1-3-5-12-8-9-15(16(10-12)22-2)23-17(19)13-6-4-7-14(11-13)18(20)21/h3-4,6-11H,1,5H2,2H3
InChIKeyWLGCSVQDBVJRTG-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.55
Rot. Bonds6

About (2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate

(2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate (PubChem CID 142526416) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate
PubChem CID142526416
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate
SMILESC=CCc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C17H15NO5/c1-3-5-12-8-9-15(16(10-12)22-2)23-17(19)13-6-4-7-14(11-13)18(20)21/h3-4,6-11H,1,5H2,2H3
InChIKeyWLGCSVQDBVJRTG-UHFFFAOYSA-N
XLogP3.55
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate (CID 142526416) is (2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate is C=CCc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate?
The InChIKey is WLGCSVQDBVJRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-3-5-12-8-9-15(16(10-12)22-2)23-17(19)13-6-4-7-14(11-13)18(20)21/h3-4,6-11H,1,5H2,2H3.
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate?
(2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate has a molecular weight of 313.31 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) 3-nitrobenzoate is sourced from PubChem (CID 142526416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).