(6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one

C21H23F3O2 — CID 126545405

IUPAC(6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one
SMILESC=C(F)C[C@H]1C[C@]2(C(C)Cc3cc(F)c(C)cc3F)OCCC2=CC1=O
InChIInChI=1S/C21H23F3O2/c1-12-6-19(24)15(9-18(12)23)7-13(2)21-11-16(8-14(3)22)20(25)10-17(21)4-5-26-21/h6,9-10,13,16H,3-5,7-8,11H2,1-2H3/t13?,16-,21+/m0/s1
InChIKeyCHXAOTREGIHSHX-LXVSVZDUSA-N
MW364.41 g/mol
LogP5.00
Rot. Bonds5

About (6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one

(6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one (PubChem CID 126545405) has the molecular formula C21H23F3O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is (6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one
PubChem CID126545405
Molecular FormulaC21H23F3O2
Molecular Weight364.41 g/mol
Exact Mass364.17
IUPAC Name(6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one
SMILESC=C(F)C[C@H]1C[C@]2(C(C)Cc3cc(F)c(C)cc3F)OCCC2=CC1=O
InChIInChI=1S/C21H23F3O2/c1-12-6-19(24)15(9-18(12)23)7-13(2)21-11-16(8-14(3)22)20(25)10-17(21)4-5-26-21/h6,9-10,13,16H,3-5,7-8,11H2,1-2H3/t13?,16-,21+/m0/s1
InChIKeyCHXAOTREGIHSHX-LXVSVZDUSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one (CID 126545405) is (6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one.
What is the SMILES notation for (6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one is C=C(F)C[C@H]1C[C@]2(C(C)Cc3cc(F)c(C)cc3F)OCCC2=CC1=O.
What is the InChIKey of (6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one?
The InChIKey is CHXAOTREGIHSHX-LXVSVZDUSA-N. The full InChI is InChI=1S/C21H23F3O2/c1-12-6-19(24)15(9-18(12)23)7-13(2)21-11-16(8-14(3)22)20(25)10-17(21)4-5-26-21/h6,9-10,13,16H,3-5,7-8,11H2,1-2H3/t13?,16-,21+/m0/s1.
What are the key properties of (6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one?
(6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one has a molecular weight of 364.41 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 126545405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).