[4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate

C27H18F2O6 — CID 74110733

IUPAC[4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate
SMILESO=C(OCC1OC(=O)C(F)(F)C1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C27H18F2O6/c28-27(29)23(35-25(31)21-12-10-17-6-2-4-8-19(17)14-21)22(34-26(27)32)15-33-24(30)20-11-9-16-5-1-3-7-18(16)13-20/h1-14,22-23H,15H2
InChIKeyVQSAWDAJXILAKK-UHFFFAOYSA-N
MW476.43 g/mol
LogP4.94
Rot. Bonds5

About [4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate

[4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate (PubChem CID 74110733) has the molecular formula C27H18F2O6 and a molecular weight of 476.43 g/mol. Its IUPAC name is [4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate
PubChem CID74110733
Molecular FormulaC27H18F2O6
Molecular Weight476.43 g/mol
Exact Mass476.11
IUPAC Name[4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate
SMILESO=C(OCC1OC(=O)C(F)(F)C1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1
InChIInChI=1S/C27H18F2O6/c28-27(29)23(35-25(31)21-12-10-17-6-2-4-8-19(17)14-21)22(34-26(27)32)15-33-24(30)20-11-9-16-5-1-3-7-18(16)13-20/h1-14,22-23H,15H2
InChIKeyVQSAWDAJXILAKK-UHFFFAOYSA-N
XLogP4.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate 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

[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
CID 162141889
CID 162141889
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
[(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate
CID 145100193
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R,4S)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(naphthalene-2-carbonyloxy)oxolan-2-yl]methyl naphthalene-2-carboxylate
CID 158886305
[(2S,3S,4S)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337889
[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
CID 145100191
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 155417516
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate?
The IUPAC name of [4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate (CID 74110733) is [4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate.
What is the SMILES notation for [4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate?
The canonical SMILES for [4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate is O=C(OCC1OC(=O)C(F)(F)C1OC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1.
What is the InChIKey of [4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate?
The InChIKey is VQSAWDAJXILAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2O6/c28-27(29)23(35-25(31)21-12-10-17-6-2-4-8-19(17)14-21)22(34-26(27)32)15-33-24(30)20-11-9-16-5-1-3-7-18(16)13-20/h1-14,22-23H,15H2.
What are the key properties of [4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate?
[4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate has a molecular weight of 476.43 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate is sourced from PubChem (CID 74110733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).