(4-hexoxyphenyl) 4-nitrobenzoate

C19H21NO5 — CID 3119482

IUPAC(4-hexoxyphenyl) 4-nitrobenzoate
SMILESCCCCCCOc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21NO5/c1-2-3-4-5-14-24-17-10-12-18(13-11-17)25-19(21)15-6-8-16(9-7-15)20(22)23/h6-13H,2-5,14H2,1H3
InChIKeySGFYWPMCBAQUOS-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.77
Rot. Bonds9

About (4-hexoxyphenyl) 4-nitrobenzoate

(4-hexoxyphenyl) 4-nitrobenzoate (PubChem CID 3119482) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (4-hexoxyphenyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(4-hexoxyphenyl) 4-nitrobenzoate
PubChem CID3119482
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(4-hexoxyphenyl) 4-nitrobenzoate
SMILESCCCCCCOc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21NO5/c1-2-3-4-5-14-24-17-10-12-18(13-11-17)25-19(21)15-6-8-16(9-7-15)20(22)23/h6-13H,2-5,14H2,1H3
InChIKeySGFYWPMCBAQUOS-UHFFFAOYSA-N
XLogP4.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4-hexoxyphenyl) 4-nitrobenzoate?
The IUPAC name of (4-hexoxyphenyl) 4-nitrobenzoate (CID 3119482) is (4-hexoxyphenyl) 4-nitrobenzoate.
What is the SMILES notation for (4-hexoxyphenyl) 4-nitrobenzoate?
The canonical SMILES for (4-hexoxyphenyl) 4-nitrobenzoate is CCCCCCOc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-hexoxyphenyl) 4-nitrobenzoate?
The InChIKey is SGFYWPMCBAQUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-2-3-4-5-14-24-17-10-12-18(13-11-17)25-19(21)15-6-8-16(9-7-15)20(22)23/h6-13H,2-5,14H2,1H3.
What are the key properties of (4-hexoxyphenyl) 4-nitrobenzoate?
(4-hexoxyphenyl) 4-nitrobenzoate has a molecular weight of 343.38 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxyphenyl) 4-nitrobenzoate is sourced from PubChem (CID 3119482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).