2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C31H34F2O — CID 139870635

IUPAC2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/COc1ccc(C#Cc2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2)cc1F
InChIInChI=1S/C31H34F2O/c1-3-5-17-34-31-16-11-24(20-30(31)33)8-7-23-10-15-28(29(32)19-23)27-14-13-25-18-22(6-4-2)9-12-26(25)21-27/h3-6,10-11,15-16,19-20,22,25-27H,9,12-14,17-18,21H2,1-2H3/b5-3+,6-4+
InChIKeyZPBVRJKRTISPQM-GGWOSOGESA-N
MW460.61 g/mol
LogP8.20
Rot. Bonds5

About 2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870635) has the molecular formula C31H34F2O and a molecular weight of 460.61 g/mol. Its IUPAC name is 2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139870635
Molecular FormulaC31H34F2O
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC/C=C/COc1ccc(C#Cc2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2)cc1F
InChIInChI=1S/C31H34F2O/c1-3-5-17-34-31-16-11-24(20-30(31)33)8-7-23-10-15-28(29(32)19-23)27-14-13-25-18-22(6-4-2)9-12-26(25)21-27/h3-6,10-11,15-16,19-20,22,25-27H,9,12-14,17-18,21H2,1-2H3/b5-3+,6-4+
InChIKeyZPBVRJKRTISPQM-GGWOSOGESA-N
XLogP8.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870635) is 2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/COc1ccc(C#Cc2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2)cc1F.
What is the InChIKey of 2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is ZPBVRJKRTISPQM-GGWOSOGESA-N. The full InChI is InChI=1S/C31H34F2O/c1-3-5-17-34-31-16-11-24(20-30(31)33)8-7-23-10-15-28(29(32)19-23)27-14-13-25-18-22(6-4-2)9-12-26(25)21-27/h3-6,10-11,15-16,19-20,22,25-27H,9,12-14,17-18,21H2,1-2H3/b5-3+,6-4+.
What are the key properties of 2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 460.61 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(E)-but-2-enoxy]-3-fluorophenyl]ethynyl]-2-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).