(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate

C16H13NO7 — CID 139788596

IUPAC(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
SMILESCCOC(=O)Oc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO7/c1-2-22-16(19)24-14-7-3-11(4-8-14)15(18)23-13-9-5-12(6-10-13)17(20)21/h3-10H,2H2,1H3
InChIKeyHHCKUFKRWRYMBP-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.35
Rot. Bonds5

About (4-nitrophenyl) 4-ethoxycarbonyloxybenzoate

(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate (PubChem CID 139788596) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is (4-nitrophenyl) 4-ethoxycarbonyloxybenzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
PubChem CID139788596
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
SMILESCCOC(=O)Oc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO7/c1-2-22-16(19)24-14-7-3-11(4-8-14)15(18)23-13-9-5-12(6-10-13)17(20)21/h3-10H,2H2,1H3
InChIKeyHHCKUFKRWRYMBP-UHFFFAOYSA-N
XLogP3.35
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.35
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'}

Analyze (4-nitrophenyl) 4-ethoxycarbonyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
decyl (4-nitrophenyl) carbonate
CID 139808256
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-ethoxycarbonyloxybenzoate?
The IUPAC name of (4-nitrophenyl) 4-ethoxycarbonyloxybenzoate (CID 139788596) is (4-nitrophenyl) 4-ethoxycarbonyloxybenzoate.
What is the SMILES notation for (4-nitrophenyl) 4-ethoxycarbonyloxybenzoate?
The canonical SMILES for (4-nitrophenyl) 4-ethoxycarbonyloxybenzoate is CCOC(=O)Oc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl) 4-ethoxycarbonyloxybenzoate?
The InChIKey is HHCKUFKRWRYMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7/c1-2-22-16(19)24-14-7-3-11(4-8-14)15(18)23-13-9-5-12(6-10-13)17(20)21/h3-10H,2H2,1H3.
What are the key properties of (4-nitrophenyl) 4-ethoxycarbonyloxybenzoate?
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate has a molecular weight of 331.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-ethoxycarbonyloxybenzoate is sourced from PubChem (CID 139788596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).