(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate

C22H17NO6 — CID 43910938

IUPAC(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17NO6/c1-15(28-19-13-9-18(10-14-19)23(26)27)22(25)29-20-11-7-17(8-12-20)21(24)16-5-3-2-4-6-16/h2-15H,1H3
InChIKeyNTWRDCFURYBZEX-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.20
Rot. Bonds7

About (4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate

(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate (PubChem CID 43910938) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is (4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
PubChem CID43910938
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17NO6/c1-15(28-19-13-9-18(10-14-19)23(26)27)22(25)29-20-11-7-17(8-12-20)21(24)16-5-3-2-4-6-16/h2-15H,1H3
InChIKeyNTWRDCFURYBZEX-UHFFFAOYSA-N
XLogP4.20
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate 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

[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
CID 14498576
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54855182
2-(4-benzoylphenoxy)-N-(2-chloro-5-nitrophenyl)propanamide
CID 18107823
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854248
N'-[2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 4951406
N'-[(2R)-2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 8864494
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate?
The IUPAC name of (4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate (CID 43910938) is (4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate.
What is the SMILES notation for (4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate?
The canonical SMILES for (4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate?
The InChIKey is NTWRDCFURYBZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c1-15(28-19-13-9-18(10-14-19)23(26)27)22(25)29-20-11-7-17(8-12-20)21(24)16-5-3-2-4-6-16/h2-15H,1H3.
What are the key properties of (4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate?
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate has a molecular weight of 391.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate is sourced from PubChem (CID 43910938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).