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

C32H35FO4 — CID 166147114

IUPACethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid
SMILESC/C(=C\c1ccccc1C)c1cc(=O)c2cc(F)cc(C(C)C)c2o1.CC.Cc1ccccc1C(=O)O
InChIInChI=1S/C22H21FO2.C8H8O2.C2H6/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;1-6-4-2-3-5-7(6)8(9)10;1-2/h5-13H,1-4H3;2-5H,1H3,(H,9,10);1-2H3/b15-9+;;
InChIKeyFDKOKLQRGKIHAE-CBNWXSEKSA-N
MW502.63 g/mol
LogP8.64
Rot. Bonds4

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

ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid (PubChem CID 166147114) has the molecular formula C32H35FO4 and a molecular weight of 502.63 g/mol. Its IUPAC name is ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid.

Molecular Properties

Compound Nameethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid
PubChem CID166147114
Molecular FormulaC32H35FO4
Molecular Weight502.63 g/mol
Exact Mass502.25
IUPAC Nameethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid
SMILESC/C(=C\c1ccccc1C)c1cc(=O)c2cc(F)cc(C(C)C)c2o1.CC.Cc1ccccc1C(=O)O
InChIInChI=1S/C22H21FO2.C8H8O2.C2H6/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;1-6-4-2-3-5-7(6)8(9)10;1-2/h5-13H,1-4H3;2-5H,1H3,(H,9,10);1-2H3/b15-9+;;
InChIKeyFDKOKLQRGKIHAE-CBNWXSEKSA-N
XLogP8.64
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid?
The IUPAC name of ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid (CID 166147114) is ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid.
What is the SMILES notation for ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid?
The canonical SMILES for ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid is C/C(=C\c1ccccc1C)c1cc(=O)c2cc(F)cc(C(C)C)c2o1.CC.Cc1ccccc1C(=O)O.
What is the InChIKey of ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid?
The InChIKey is FDKOKLQRGKIHAE-CBNWXSEKSA-N. The full InChI is InChI=1S/C22H21FO2.C8H8O2.C2H6/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;1-6-4-2-3-5-7(6)8(9)10;1-2/h5-13H,1-4H3;2-5H,1H3,(H,9,10);1-2H3/b15-9+;;.
What are the key properties of ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid?
ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid has a molecular weight of 502.63 g/mol, XLogP of 8.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid is sourced from PubChem (CID 166147114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).