2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid

C28H28F2O4 — CID 166111060

IUPAC2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid
SMILESC.Cc1cc(C(C)C)c2oc(-c3cc(F)cc(F)c3)cc(=O)c2c1.Cc1ccccc1C(=O)O
InChIInChI=1S/C19H16F2O2.C8H8O2.CH4/c1-10(2)15-4-11(3)5-16-17(22)9-18(23-19(15)16)12-6-13(20)8-14(21)7-12;1-6-4-2-3-5-7(6)8(9)10;/h4-10H,1-3H3;2-5H,1H3,(H,9,10);1H4
InChIKeyKFMSMXPOXWBRFJ-UHFFFAOYSA-N
MW466.52 g/mol
LogP7.50
Rot. Bonds3

About 2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid

2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid (PubChem CID 166111060) has the molecular formula C28H28F2O4 and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid
PubChem CID166111060
Molecular FormulaC28H28F2O4
Molecular Weight466.52 g/mol
Exact Mass466.20
IUPAC Name2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid
SMILESC.Cc1cc(C(C)C)c2oc(-c3cc(F)cc(F)c3)cc(=O)c2c1.Cc1ccccc1C(=O)O
InChIInChI=1S/C19H16F2O2.C8H8O2.CH4/c1-10(2)15-4-11(3)5-16-17(22)9-18(23-19(15)16)12-6-13(20)8-14(21)7-12;1-6-4-2-3-5-7(6)8(9)10;/h4-10H,1-3H3;2-5H,1H3,(H,9,10);1H4
InChIKeyKFMSMXPOXWBRFJ-UHFFFAOYSA-N
XLogP7.50
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid?
The IUPAC name of 2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid (CID 166111060) is 2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid.
What is the SMILES notation for 2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid?
The canonical SMILES for 2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid is C.Cc1cc(C(C)C)c2oc(-c3cc(F)cc(F)c3)cc(=O)c2c1.Cc1ccccc1C(=O)O.
What is the InChIKey of 2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid?
The InChIKey is KFMSMXPOXWBRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O2.C8H8O2.CH4/c1-10(2)15-4-11(3)5-16-17(22)9-18(23-19(15)16)12-6-13(20)8-14(21)7-12;1-6-4-2-3-5-7(6)8(9)10;/h4-10H,1-3H3;2-5H,1H3,(H,9,10);1H4.
What are the key properties of 2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid?
2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid has a molecular weight of 466.52 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-6-methyl-8-propan-2-ylchromen-4-one;methane;2-methylbenzoic acid is sourced from PubChem (CID 166111060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).