(2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen

C33H49FO2 — CID 143761421

IUPAC(2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen
SMILESCC[C@@H]1CCCO1.CCc1ccc(C(=O)C[C@H]2CCc3cc(CCCC[C@@H](F)CC)ccc3C2)cc1.[H][H]
InChIInChI=1S/C27H35FO.C6H12O.H2/c1-3-20-9-13-23(14-10-20)27(29)19-22-12-16-24-17-21(11-15-25(24)18-22)7-5-6-8-26(28)4-2;1-2-6-4-3-5-7-6;/h9-11,13-15,17,22,26H,3-8,12,16,18-19H2,1-2H3;6H,2-5H2,1H3;1H/t22-,26-;6-;/m01./s1
InChIKeyWCYYNXVEQKVJPZ-BTHOOQQQSA-N
MW496.75 g/mol
LogP8.91
Rot. Bonds11

About (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen

(2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen (PubChem CID 143761421) has the molecular formula C33H49FO2 and a molecular weight of 496.75 g/mol. Its IUPAC name is (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen
PubChem CID143761421
Molecular FormulaC33H49FO2
Molecular Weight496.75 g/mol
Exact Mass496.37
IUPAC Name(2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen
SMILESCC[C@@H]1CCCO1.CCc1ccc(C(=O)C[C@H]2CCc3cc(CCCC[C@@H](F)CC)ccc3C2)cc1.[H][H]
InChIInChI=1S/C27H35FO.C6H12O.H2/c1-3-20-9-13-23(14-10-20)27(29)19-22-12-16-24-17-21(11-15-25(24)18-22)7-5-6-8-26(28)4-2;1-2-6-4-3-5-7-6;/h9-11,13-15,17,22,26H,3-8,12,16,18-19H2,1-2H3;6H,2-5H2,1H3;1H/t22-,26-;6-;/m01./s1
InChIKeyWCYYNXVEQKVJPZ-BTHOOQQQSA-N
XLogP8.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen 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 (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?
The IUPAC name of (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen (CID 143761421) is (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen.
What is the SMILES notation for (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?
The canonical SMILES for (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen is CC[C@@H]1CCCO1.CCc1ccc(C(=O)C[C@H]2CCc3cc(CCCC[C@@H](F)CC)ccc3C2)cc1.[H][H].
What is the InChIKey of (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?
The InChIKey is WCYYNXVEQKVJPZ-BTHOOQQQSA-N. The full InChI is InChI=1S/C27H35FO.C6H12O.H2/c1-3-20-9-13-23(14-10-20)27(29)19-22-12-16-24-17-21(11-15-25(24)18-22)7-5-6-8-26(28)4-2;1-2-6-4-3-5-7-6;/h9-11,13-15,17,22,26H,3-8,12,16,18-19H2,1-2H3;6H,2-5H2,1H3;1H/t22-,26-;6-;/m01./s1.
What are the key properties of (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?
(2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen has a molecular weight of 496.75 g/mol, XLogP of 8.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 143761421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).