(7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate

C23H21FO4 — CID 60582379

IUPAC(7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate
SMILESCOc1ccc2ccc(OC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2c1
InChIInChI=1S/C23H21FO4/c1-26-20-8-2-16-3-9-21(15-17(16)14-20)28-22(25)23(10-12-27-13-11-23)18-4-6-19(24)7-5-18/h2-9,14-15H,10-13H2,1H3
InChIKeyJWIWDMTZLHZXPL-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.64
Rot. Bonds4

About (7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate

(7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate (PubChem CID 60582379) has the molecular formula C23H21FO4 and a molecular weight of 380.42 g/mol. Its IUPAC name is (7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate.

Molecular Properties

Compound Name(7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate
PubChem CID60582379
Molecular FormulaC23H21FO4
Molecular Weight380.42 g/mol
Exact Mass380.14
IUPAC Name(7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate
SMILESCOc1ccc2ccc(OC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2c1
InChIInChI=1S/C23H21FO4/c1-26-20-8-2-16-3-9-21(15-17(16)14-20)28-22(25)23(10-12-27-13-11-23)18-4-6-19(24)7-5-18/h2-9,14-15H,10-13H2,1H3
InChIKeyJWIWDMTZLHZXPL-UHFFFAOYSA-N
XLogP4.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate?
The IUPAC name of (7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate (CID 60582379) is (7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate.
What is the SMILES notation for (7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate?
The canonical SMILES for (7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate is COc1ccc2ccc(OC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2c1.
What is the InChIKey of (7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate?
The InChIKey is JWIWDMTZLHZXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO4/c1-26-20-8-2-16-3-9-21(15-17(16)14-20)28-22(25)23(10-12-27-13-11-23)18-4-6-19(24)7-5-18/h2-9,14-15H,10-13H2,1H3.
What are the key properties of (7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate?
(7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxynaphthalen-2-yl) 4-(4-fluorophenyl)oxane-4-carboxylate is sourced from PubChem (CID 60582379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).