6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one

C22H21FO2 — CID 166147115

IUPAC6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one
SMILESC/C(=C\c1ccccc1C)c1cc(=O)c2cc(F)cc(C(C)C)c2o1
InChIInChI=1S/C22H21FO2/c1-13(2)18-10-17(23)11-19-20(24)12-21(25-22(18)19)15(4)9-16-8-6-5-7-14(16)3/h5-13H,1-4H3/b15-9+
InChIKeyWTSUBTXQZIZDTB-OQLLNIDSSA-N
MW336.41 g/mol
LogP5.92
Rot. Bonds3

About 6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one

6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one (PubChem CID 166147115) has the molecular formula C22H21FO2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one.

Molecular Properties

Compound Name6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one
PubChem CID166147115
Molecular FormulaC22H21FO2
Molecular Weight336.41 g/mol
Exact Mass336.15
IUPAC Name6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one
SMILESC/C(=C\c1ccccc1C)c1cc(=O)c2cc(F)cc(C(C)C)c2o1
InChIInChI=1S/C22H21FO2/c1-13(2)18-10-17(23)11-19-20(24)12-21(25-22(18)19)15(4)9-16-8-6-5-7-14(16)3/h5-13H,1-4H3/b15-9+
InChIKeyWTSUBTXQZIZDTB-OQLLNIDSSA-N
XLogP5.92
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one?
The IUPAC name of 6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one (CID 166147115) is 6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one.
What is the SMILES notation for 6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one?
The canonical SMILES for 6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one is C/C(=C\c1ccccc1C)c1cc(=O)c2cc(F)cc(C(C)C)c2o1.
What is the InChIKey of 6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one?
The InChIKey is WTSUBTXQZIZDTB-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H21FO2/c1-13(2)18-10-17(23)11-19-20(24)12-21(25-22(18)19)15(4)9-16-8-6-5-7-14(16)3/h5-13H,1-4H3/b15-9+.
What are the key properties of 6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one?
6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one has a molecular weight of 336.41 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one is sourced from PubChem (CID 166147115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).