ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

C30H39FO2 — CID 143873270

IUPACethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC=C/C(=C\C=C(C)\C=C\C1C2CCCCC2CC2C(=O)OC(C)C21)c1cccc(F)c1.CC
InChIInChI=1S/C28H33FO2.C2H6/c1-4-20(21-9-7-10-23(29)16-21)14-12-18(2)13-15-25-24-11-6-5-8-22(24)17-26-27(25)19(3)31-28(26)30;1-2/h4,7,9-10,12-16,19,22,24-27H,1,5-6,8,11,17H2,2-3H3;1-2H3/b15-13+,18-12+,20-14+;
InChIKeyQVTHFXNBWIOBRV-YQVYSMDHSA-N
MW450.64 g/mol
LogP7.93
Rot. Bonds5

About ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 143873270) has the molecular formula C30H39FO2 and a molecular weight of 450.64 g/mol. Its IUPAC name is ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Nameethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID143873270
Molecular FormulaC30H39FO2
Molecular Weight450.64 g/mol
Exact Mass450.29
IUPAC Nameethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC=C/C(=C\C=C(C)\C=C\C1C2CCCCC2CC2C(=O)OC(C)C21)c1cccc(F)c1.CC
InChIInChI=1S/C28H33FO2.C2H6/c1-4-20(21-9-7-10-23(29)16-21)14-12-18(2)13-15-25-24-11-6-5-8-22(24)17-26-27(25)19(3)31-28(26)30;1-2/h4,7,9-10,12-16,19,22,24-27H,1,5-6,8,11,17H2,2-3H3;1-2H3/b15-13+,18-12+,20-14+;
InChIKeyQVTHFXNBWIOBRV-YQVYSMDHSA-N
XLogP7.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 143873270) is ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is C=C/C(=C\C=C(C)\C=C\C1C2CCCCC2CC2C(=O)OC(C)C21)c1cccc(F)c1.CC.
What is the InChIKey of ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is QVTHFXNBWIOBRV-YQVYSMDHSA-N. The full InChI is InChI=1S/C28H33FO2.C2H6/c1-4-20(21-9-7-10-23(29)16-21)14-12-18(2)13-15-25-24-11-6-5-8-22(24)17-26-27(25)19(3)31-28(26)30;1-2/h4,7,9-10,12-16,19,22,24-27H,1,5-6,8,11,17H2,2-3H3;1-2H3/b15-13+,18-12+,20-14+;.
What are the key properties of ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 450.64 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(1E,3E,5E)-6-(3-fluorophenyl)-3-methylocta-1,3,5,7-tetraenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 143873270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).