propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate

C27H24O5 — CID 122231308

IUPACpropan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate
SMILESCC(C)OC(=O)C(CC(=O)c1ccccc1)C1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C27H24O5/c1-18(2)31-25(29)22(17-23(28)19-11-5-3-6-12-19)27(20-13-7-4-8-14-20)21-15-9-10-16-24(21)32-26(27)30/h3-16,18,22H,17H2,1-2H3
InChIKeyMEEXUWRCMXLOBQ-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.73
Rot. Bonds7

About propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate

propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate (PubChem CID 122231308) has the molecular formula C27H24O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate
PubChem CID122231308
Molecular FormulaC27H24O5
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC Namepropan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate
SMILESCC(C)OC(=O)C(CC(=O)c1ccccc1)C1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C27H24O5/c1-18(2)31-25(29)22(17-23(28)19-11-5-3-6-12-19)27(20-13-7-4-8-14-20)21-15-9-10-16-24(21)32-26(27)30/h3-16,18,22H,17H2,1-2H3
InChIKeyMEEXUWRCMXLOBQ-UHFFFAOYSA-N
XLogP4.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
CID 53386977
methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
CID 53386976
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 132527286
methyl 2-[(R)-(3-nitrophenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
CID 53387136
(3R)-3-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-3-phenyl-1-benzofuran-2-one
CID 101368746
propan-2-yl (2R,3aR,9bR)-4-oxo-9b-phenyl-1,2,3,3a-tetrahydrochromeno[4,3-b]pyrrole-2-carboxylate
CID 134853626
3-methyl-1-phenyl-4-trimethylsilylbutan-1-one
CID 101447394
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
2-(9-methylxanthen-9-yl)propanoic acid
CID 19419331
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
propan-2-yl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 102028913

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate?
The IUPAC name of propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate (CID 122231308) is propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate.
What is the SMILES notation for propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate?
The canonical SMILES for propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate is CC(C)OC(=O)C(CC(=O)c1ccccc1)C1(c2ccccc2)C(=O)Oc2ccccc21.
What is the InChIKey of propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate?
The InChIKey is MEEXUWRCMXLOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O5/c1-18(2)31-25(29)22(17-23(28)19-11-5-3-6-12-19)27(20-13-7-4-8-14-20)21-15-9-10-16-24(21)32-26(27)30/h3-16,18,22H,17H2,1-2H3.
What are the key properties of propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate?
propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate has a molecular weight of 428.48 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate is sourced from PubChem (CID 122231308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).