3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one

C23H22O4 — CID 121338847

IUPAC3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one
SMILESC=C(C)C(=O)COc1ccc2c(c1)Cc1cc(OCC(=O)C(=C)C)ccc1-2
InChIInChI=1S/C23H22O4/c1-14(2)22(24)12-26-18-5-7-20-16(10-18)9-17-11-19(6-8-21(17)20)27-13-23(25)15(3)4/h5-8,10-11H,1,3,9,12-13H2,2,4H3
InChIKeyADBOKIZMKIJWGI-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.31
Rot. Bonds8

About 3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one

3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one (PubChem CID 121338847) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one
PubChem CID121338847
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one
SMILESC=C(C)C(=O)COc1ccc2c(c1)Cc1cc(OCC(=O)C(=C)C)ccc1-2
InChIInChI=1S/C23H22O4/c1-14(2)22(24)12-26-18-5-7-20-16(10-18)9-17-11-19(6-8-21(17)20)27-13-23(25)15(3)4/h5-8,10-11H,1,3,9,12-13H2,2,4H3
InChIKeyADBOKIZMKIJWGI-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one?
The IUPAC name of 3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one (CID 121338847) is 3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one?
The canonical SMILES for 3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one is C=C(C)C(=O)COc1ccc2c(c1)Cc1cc(OCC(=O)C(=C)C)ccc1-2.
What is the InChIKey of 3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one?
The InChIKey is ADBOKIZMKIJWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-14(2)22(24)12-26-18-5-7-20-16(10-18)9-17-11-19(6-8-21(17)20)27-13-23(25)15(3)4/h5-8,10-11H,1,3,9,12-13H2,2,4H3.
What are the key properties of 3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one?
3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one has a molecular weight of 362.43 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[7-(3-methyl-2-oxobut-3-enoxy)-9H-fluoren-2-yl]oxy]but-3-en-2-one is sourced from PubChem (CID 121338847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).