[4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate

C36H26O6 — CID 3272719

IUPAC[4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(C2(c3ccc(OC(=O)c4ccccc4C)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C36H26O6/c1-23-9-3-5-11-29(23)33(37)40-27-19-15-25(16-20-27)36(32-14-8-7-13-31(32)35(39)42-36)26-17-21-28(22-18-26)41-34(38)30-12-6-4-10-24(30)2/h3-22H,1-2H3
InChIKeyPLUSZVQYNDYOQI-UHFFFAOYSA-N
MW554.60 g/mol
LogP7.20
Rot. Bonds6

About [4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate

[4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate (PubChem CID 3272719) has the molecular formula C36H26O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is [4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate
PubChem CID3272719
Molecular FormulaC36H26O6
Molecular Weight554.60 g/mol
Exact Mass554.17
IUPAC Name[4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(C2(c3ccc(OC(=O)c4ccccc4C)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C36H26O6/c1-23-9-3-5-11-29(23)33(37)40-27-19-15-25(16-20-27)36(32-14-8-7-13-31(32)35(39)42-36)26-17-21-28(22-18-26)41-34(38)30-12-6-4-10-24(30)2/h3-22H,1-2H3
InChIKeyPLUSZVQYNDYOQI-UHFFFAOYSA-N
XLogP7.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(4-phenoxyphenyl)-2-benzofuran-1-one
CID 10920180
3,3-bis[4-[(2,4,4,6,6-pentaphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl)oxy]phenyl]-2-benzofuran-1-one
CID 102434418
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
CID 18624417
3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one
CID 164975256
sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 173139491
[5-[1-(3-hexanoyloxy-4-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-methylphenyl] hexanoate
CID 91008948
methyl 2-[[1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]amino]benzoate
CID 122678018
[4-[9-[4-(2-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 2-fluorobenzoate
CID 4034550
benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
CID 19733526
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate)
CID 18408206

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate (CID 3272719) is [4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc(C2(c3ccc(OC(=O)c4ccccc4C)cc3)OC(=O)c3ccccc32)cc1.
What is the InChIKey of [4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate?
The InChIKey is PLUSZVQYNDYOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O6/c1-23-9-3-5-11-29(23)33(37)40-27-19-15-25(16-20-27)36(32-14-8-7-13-31(32)35(39)42-36)26-17-21-28(22-18-26)41-34(38)30-12-6-4-10-24(30)2/h3-22H,1-2H3.
What are the key properties of [4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate?
[4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate has a molecular weight of 554.60 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 3272719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).