(E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one

C25H22O — CID 158013502

IUPAC(E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1ccc(CC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H22O/c1-2-20(26)16-15-18-11-13-19(14-12-18)17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-16,25H,2,17H2,1H3/b16-15+
InChIKeyFFEKAEVIQNGSEI-FOCLMDBBSA-N
MW338.45 g/mol
LogP6.03
Rot. Bonds5

About (E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one

(E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one (PubChem CID 158013502) has the molecular formula C25H22O and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one
PubChem CID158013502
Molecular FormulaC25H22O
Molecular Weight338.45 g/mol
Exact Mass338.17
IUPAC Name(E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1ccc(CC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H22O/c1-2-20(26)16-15-18-11-13-19(14-12-18)17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-16,25H,2,17H2,1H3/b16-15+
InChIKeyFFEKAEVIQNGSEI-FOCLMDBBSA-N
XLogP6.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one?
The IUPAC name of (E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one (CID 158013502) is (E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one?
The canonical SMILES for (E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one is CCC(=O)/C=C/c1ccc(CC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of (E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one?
The InChIKey is FFEKAEVIQNGSEI-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H22O/c1-2-20(26)16-15-18-11-13-19(14-12-18)17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-16,25H,2,17H2,1H3/b16-15+.
What are the key properties of (E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one?
(E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one has a molecular weight of 338.45 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one is sourced from PubChem (CID 158013502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).