(Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one

C36H41FO2 — CID 118371868

IUPAC(Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one
SMILESC/C=C\C(=O)c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C(=O)c3ccc(F)cc3)ccc1-2
InChIInChI=1S/C36H41FO2/c1-4-7-9-11-22-36(23-12-10-8-5-2)32-24-27(34(38)13-6-3)16-20-30(32)31-21-17-28(25-33(31)36)35(39)26-14-18-29(37)19-15-26/h6,13-21,24-25H,4-5,7-12,22-23H2,1-3H3/b13-6-
InChIKeyPCCFJKBHMSMUCS-MLPAPPSSSA-N
MW524.72 g/mol
LogP10.02
Rot. Bonds14

About (Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one

(Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one (PubChem CID 118371868) has the molecular formula C36H41FO2 and a molecular weight of 524.72 g/mol. Its IUPAC name is (Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one
PubChem CID118371868
Molecular FormulaC36H41FO2
Molecular Weight524.72 g/mol
Exact Mass524.31
IUPAC Name(Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one
SMILESC/C=C\C(=O)c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C(=O)c3ccc(F)cc3)ccc1-2
InChIInChI=1S/C36H41FO2/c1-4-7-9-11-22-36(23-12-10-8-5-2)32-24-27(34(38)13-6-3)16-20-30(32)31-21-17-28(25-33(31)36)35(39)26-14-18-29(37)19-15-26/h6,13-21,24-25H,4-5,7-12,22-23H2,1-3H3/b13-6-
InChIKeyPCCFJKBHMSMUCS-MLPAPPSSSA-N
XLogP10.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.72
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one?
The IUPAC name of (Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one (CID 118371868) is (Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one?
The canonical SMILES for (Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one is C/C=C\C(=O)c1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C(=O)c3ccc(F)cc3)ccc1-2.
What is the InChIKey of (Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one?
The InChIKey is PCCFJKBHMSMUCS-MLPAPPSSSA-N. The full InChI is InChI=1S/C36H41FO2/c1-4-7-9-11-22-36(23-12-10-8-5-2)32-24-27(34(38)13-6-3)16-20-30(32)31-21-17-28(25-33(31)36)35(39)26-14-18-29(37)19-15-26/h6,13-21,24-25H,4-5,7-12,22-23H2,1-3H3/b13-6-.
What are the key properties of (Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one?
(Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one has a molecular weight of 524.72 g/mol, XLogP of 10.02, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]but-2-en-1-one is sourced from PubChem (CID 118371868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).