[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate

C21H15NO7 — CID 155140389

IUPAC[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
SMILESO=C(OCc1ccc(OC(=O)c2ccccc2)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15NO7/c23-20(16-4-2-1-3-5-16)28-18-10-6-15(7-11-18)14-27-21(24)29-19-12-8-17(9-13-19)22(25)26/h1-13H,14H2
InChIKeyAWYXQHWTOLYZHB-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.53
Rot. Bonds6

About [4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate

[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate (PubChem CID 155140389) has the molecular formula C21H15NO7 and a molecular weight of 393.35 g/mol. Its IUPAC name is [4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
PubChem CID155140389
Molecular FormulaC21H15NO7
Molecular Weight393.35 g/mol
Exact Mass393.08
IUPAC Name[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
SMILESO=C(OCc1ccc(OC(=O)c2ccccc2)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15NO7/c23-20(16-4-2-1-3-5-16)28-18-10-6-15(7-11-18)14-27-21(24)29-19-12-8-17(9-13-19)22(25)26/h1-13H,14H2
InChIKeyAWYXQHWTOLYZHB-UHFFFAOYSA-N
XLogP4.53
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.53
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid
CID 175556752
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746

Frequently Asked Questions

What is the IUPAC name of [4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate?
The IUPAC name of [4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate (CID 155140389) is [4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate.
What is the SMILES notation for [4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate?
The canonical SMILES for [4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate is O=C(OCc1ccc(OC(=O)c2ccccc2)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate?
The InChIKey is AWYXQHWTOLYZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO7/c23-20(16-4-2-1-3-5-16)28-18-10-6-15(7-11-18)14-27-21(24)29-19-12-8-17(9-13-19)22(25)26/h1-13H,14H2.
What are the key properties of [4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate?
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate has a molecular weight of 393.35 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate is sourced from PubChem (CID 155140389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).