(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate

C20H23NO7 — CID 3446205

IUPAC(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC
InChIInChI=1S/C20H23NO7/c1-4-25-17-11-15(12-18(26-5-2)19(17)27-6-3)20(22)28-13-14-7-9-16(10-8-14)21(23)24/h7-12H,4-6,13H2,1-3H3
InChIKeyMAAWZWBGHWHPGN-UHFFFAOYSA-N
MW389.40 g/mol
LogP4.15
Rot. Bonds10

About (4-nitrophenyl)methyl 3,4,5-triethoxybenzoate

(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate (PubChem CID 3446205) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
PubChem CID3446205
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC
InChIInChI=1S/C20H23NO7/c1-4-25-17-11-15(12-18(26-5-2)19(17)27-6-3)20(22)28-13-14-7-9-16(10-8-14)21(23)24/h7-12H,4-6,13H2,1-3H3
InChIKeyMAAWZWBGHWHPGN-UHFFFAOYSA-N
XLogP4.15
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.15
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'}

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Related Compounds

(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2383767
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
CID 2365158
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate
CID 150445810
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3,4,5-triethoxybenzoate?
The IUPAC name of (4-nitrophenyl)methyl 3,4,5-triethoxybenzoate (CID 3446205) is (4-nitrophenyl)methyl 3,4,5-triethoxybenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3,4,5-triethoxybenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(OCC)c1OCC.
What is the InChIKey of (4-nitrophenyl)methyl 3,4,5-triethoxybenzoate?
The InChIKey is MAAWZWBGHWHPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-4-25-17-11-15(12-18(26-5-2)19(17)27-6-3)20(22)28-13-14-7-9-16(10-8-14)21(23)24/h7-12H,4-6,13H2,1-3H3.
What are the key properties of (4-nitrophenyl)methyl 3,4,5-triethoxybenzoate?
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate has a molecular weight of 389.40 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3,4,5-triethoxybenzoate is sourced from PubChem (CID 3446205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).