[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate

C19H17NO7 — CID 17201532

IUPAC[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
SMILESO=C(OCC1CCCO1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17NO7/c21-18(26-12-17-5-2-10-25-17)13-6-8-16(9-7-13)27-19(22)14-3-1-4-15(11-14)20(23)24/h1,3-4,6-9,11,17H,2,5,10,12H2
InChIKeyPUOAFQVXZODKRS-UHFFFAOYSA-N
MW371.35 g/mol
LogP3.15
Rot. Bonds6

About [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate

[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate (PubChem CID 17201532) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
PubChem CID17201532
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
SMILESO=C(OCC1CCCO1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17NO7/c21-18(26-12-17-5-2-10-25-17)13-6-8-16(9-7-13)27-19(22)14-3-1-4-15(11-14)20(23)24/h1,3-4,6-9,11,17H,2,5,10,12H2
InChIKeyPUOAFQVXZODKRS-UHFFFAOYSA-N
XLogP3.15
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17178841
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
CID 17178819
oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
[4-[[(2R)-oxolan-2-yl]methoxycarbonyl]phenyl] 2-fluorobenzoate
CID 26256561
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17201584
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
CID 17201582
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750

Frequently Asked Questions

What is the IUPAC name of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate?
The IUPAC name of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate (CID 17201532) is [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate is O=C(OCC1CCCO1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate?
The InChIKey is PUOAFQVXZODKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7/c21-18(26-12-17-5-2-10-25-17)13-6-8-16(9-7-13)27-19(22)14-3-1-4-15(11-14)20(23)24/h1,3-4,6-9,11,17H,2,5,10,12H2.
What are the key properties of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate?
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate has a molecular weight of 371.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate is sourced from PubChem (CID 17201532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).