1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid

C28H32F3NO6 — CID 161444420

IUPAC1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)c1cc(C(=O)CCC[C@@H]2CNCCO2)cc2c1OCC2(C)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31NO4.C2HF3O2/c1-3-23(28)21-14-18(24(29)11-7-10-20-16-27-12-13-30-20)15-22-25(21)31-17-26(22,2)19-8-5-4-6-9-19;3-2(4,5)1(6)7/h4-6,8-9,14-15,20,27H,3,7,10-13,16-17H2,1-2H3;(H,6,7)/t20-,26?;/m1./s1
InChIKeyQOYNSPNVUPVMCV-DDBJQTBVSA-N
MW535.56 g/mol
LogP4.95
Rot. Bonds8

About 1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid

1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 161444420) has the molecular formula C28H32F3NO6 and a molecular weight of 535.56 g/mol. Its IUPAC name is 1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID161444420
Molecular FormulaC28H32F3NO6
Molecular Weight535.56 g/mol
Exact Mass535.22
IUPAC Name1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)c1cc(C(=O)CCC[C@@H]2CNCCO2)cc2c1OCC2(C)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31NO4.C2HF3O2/c1-3-23(28)21-14-18(24(29)11-7-10-20-16-27-12-13-30-20)15-22-25(21)31-17-26(22,2)19-8-5-4-6-9-19;3-2(4,5)1(6)7/h4-6,8-9,14-15,20,27H,3,7,10-13,16-17H2,1-2H3;(H,6,7)/t20-,26?;/m1./s1
InChIKeyQOYNSPNVUPVMCV-DDBJQTBVSA-N
XLogP4.95
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 161444420) is 1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid is CCC(=O)c1cc(C(=O)CCC[C@@H]2CNCCO2)cc2c1OCC2(C)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is QOYNSPNVUPVMCV-DDBJQTBVSA-N. The full InChI is InChI=1S/C26H31NO4.C2HF3O2/c1-3-23(28)21-14-18(24(29)11-7-10-20-16-27-12-13-30-20)15-22-25(21)31-17-26(22,2)19-8-5-4-6-9-19;3-2(4,5)1(6)7/h4-6,8-9,14-15,20,27H,3,7,10-13,16-17H2,1-2H3;(H,6,7)/t20-,26?;/m1./s1.
What are the key properties of 1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?
1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 535.56 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3-phenyl-7-propanoyl-2H-1-benzofuran-5-yl)-4-[(2R)-morpholin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161444420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).