[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate

C27H21NO7 — CID 14498576

IUPAC[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
SMILESCC(Oc1ccc(Oc2ccccc2)cc1)C(=O)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H21NO7/c1-19(32-22-11-13-24(14-12-22)33-21-5-3-2-4-6-21)27(29)35-26-17-15-25(16-18-26)34-23-9-7-20(8-10-23)28(30)31/h2-19H,1H3
InChIKeyJRYIRKWYHVCIDG-UHFFFAOYSA-N
MW471.47 g/mol
LogP6.55
Rot. Bonds9

About [4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate

[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate (PubChem CID 14498576) has the molecular formula C27H21NO7 and a molecular weight of 471.47 g/mol. Its IUPAC name is [4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate.

Molecular Properties

Compound Name[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
PubChem CID14498576
Molecular FormulaC27H21NO7
Molecular Weight471.47 g/mol
Exact Mass471.13
IUPAC Name[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
SMILESCC(Oc1ccc(Oc2ccccc2)cc1)C(=O)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H21NO7/c1-19(32-22-11-13-24(14-12-22)33-21-5-3-2-4-6-21)27(29)35-26-17-15-25(16-18-26)34-23-9-7-20(8-10-23)28(30)31/h2-19H,1H3
InChIKeyJRYIRKWYHVCIDG-UHFFFAOYSA-N
XLogP6.55
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 56.55
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'}

Analyze [4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)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-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54855182
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
[4-(4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 14498577
phenyl 2-(4-hydroxyphenoxy)propanoate
CID 12919933
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
N-methyl-2-(4-nitrophenoxy)-N-phenylpropanamide
CID 4814884
3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854248
5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854863
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
isothiocyanic acid;1-nitro-4-phenoxybenzene
CID 87949800

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate?
The IUPAC name of [4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate (CID 14498576) is [4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate.
What is the SMILES notation for [4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate?
The canonical SMILES for [4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate is CC(Oc1ccc(Oc2ccccc2)cc1)C(=O)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate?
The InChIKey is JRYIRKWYHVCIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO7/c1-19(32-22-11-13-24(14-12-22)33-21-5-3-2-4-6-21)27(29)35-26-17-15-25(16-18-26)34-23-9-7-20(8-10-23)28(30)31/h2-19H,1H3.
What are the key properties of [4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate?
[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate has a molecular weight of 471.47 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate is sourced from PubChem (CID 14498576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).