propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate

C19H19NO7 — CID 17160888

IUPACpropan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate
SMILESCC(C)OC(=O)c1ccc(OC(=O)C(C)Oc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO7/c1-12(2)25-19(22)14-8-10-15(11-9-14)27-18(21)13(3)26-17-7-5-4-6-16(17)20(23)24/h4-13H,1-3H3
InChIKeyKPJKFIXSMVGOJO-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.53
Rot. Bonds7

About propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate

propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate (PubChem CID 17160888) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate
PubChem CID17160888
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Namepropan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate
SMILESCC(C)OC(=O)c1ccc(OC(=O)C(C)Oc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO7/c1-12(2)25-19(22)14-8-10-15(11-9-14)27-18(21)13(3)26-17-7-5-4-6-16(17)20(23)24/h4-13H,1-3H3
InChIKeyKPJKFIXSMVGOJO-UHFFFAOYSA-N
XLogP3.53
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.53
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

(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1013718
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290
(1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate
CID 173317483
4-(2-methylpropoxy)-N'-[(2R)-2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 9206169
2-nitro-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944143
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 99694848
N-[4-[2-(2-nitrophenoxy)propanoylamino]phenyl]benzamide
CID 17235413
2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]benzamide
CID 9205343
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate?
The IUPAC name of propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate (CID 17160888) is propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate?
The canonical SMILES for propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate is CC(C)OC(=O)c1ccc(OC(=O)C(C)Oc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate?
The InChIKey is KPJKFIXSMVGOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-12(2)25-19(22)14-8-10-15(11-9-14)27-18(21)13(3)26-17-7-5-4-6-16(17)20(23)24/h4-13H,1-3H3.
What are the key properties of propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate?
propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate has a molecular weight of 373.36 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate is sourced from PubChem (CID 17160888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).