[4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate

C23H18FNO6S — CID 46686187

IUPAC[4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate
SMILESCOc1ccc(CSCC(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18FNO6S/c1-30-21-11-2-15(12-20(21)25(28)29)13-32-14-22(26)31-19-9-5-17(6-10-19)23(27)16-3-7-18(24)8-4-16/h2-12H,13-14H2,1H3
InChIKeyLEJAEPOBUKVTLB-UHFFFAOYSA-N
MW455.46 g/mol
LogP4.81
Rot. Bonds9

About [4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate

[4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate (PubChem CID 46686187) has the molecular formula C23H18FNO6S and a molecular weight of 455.46 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate
PubChem CID46686187
Molecular FormulaC23H18FNO6S
Molecular Weight455.46 g/mol
Exact Mass455.08
IUPAC Name[4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate
SMILESCOc1ccc(CSCC(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18FNO6S/c1-30-21-11-2-15(12-20(21)25(28)29)13-32-14-22(26)31-19-9-5-17(6-10-19)23(27)16-3-7-18(24)8-4-16/h2-12H,13-14H2,1H3
InChIKeyLEJAEPOBUKVTLB-UHFFFAOYSA-N
XLogP4.81
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.81
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-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate?
The IUPAC name of [4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate (CID 46686187) is [4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate.
What is the SMILES notation for [4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate?
The canonical SMILES for [4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate is COc1ccc(CSCC(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate?
The InChIKey is LEJAEPOBUKVTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO6S/c1-30-21-11-2-15(12-20(21)25(28)29)13-32-14-22(26)31-19-9-5-17(6-10-19)23(27)16-3-7-18(24)8-4-16/h2-12H,13-14H2,1H3.
What are the key properties of [4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate?
[4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate has a molecular weight of 455.46 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)phenyl] 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 46686187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).