[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate

C41H30O6 — CID 19918778

IUPAC[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
SMILESCC(c1ccc(OC(=O)c2ccccc2)cc1)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C41H30O6/c1-41(32-17-23-35(24-18-32)45-38(42)29-11-5-2-6-12-29,33-19-25-36(26-20-33)46-39(43)30-13-7-3-8-14-30)34-21-27-37(28-22-34)47-40(44)31-15-9-4-10-16-31/h2-28H,1H3
InChIKeyDZSOTOGCBDNMHD-UHFFFAOYSA-N
MW618.69 g/mol
LogP8.70
Rot. Bonds9

About [4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate

[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate (PubChem CID 19918778) has the molecular formula C41H30O6 and a molecular weight of 618.69 g/mol. Its IUPAC name is [4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
PubChem CID19918778
Molecular FormulaC41H30O6
Molecular Weight618.69 g/mol
Exact Mass618.20
IUPAC Name[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
SMILESCC(c1ccc(OC(=O)c2ccccc2)cc1)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C41H30O6/c1-41(32-17-23-35(24-18-32)45-38(42)29-11-5-2-6-12-29,33-19-25-36(26-20-33)46-39(43)30-13-7-3-8-14-30)34-21-27-37(28-22-34)47-40(44)31-15-9-4-10-16-31/h2-28H,1H3
InChIKeyDZSOTOGCBDNMHD-UHFFFAOYSA-N
XLogP8.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-tert-butylbenzoate
CID 733785
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate
CID 118177602
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
phenyl 4-(2-stibanylpropan-2-yl)benzoate
CID 87141124
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate
CID 139957827
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736

Frequently Asked Questions

What is the IUPAC name of [4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate?
The IUPAC name of [4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate (CID 19918778) is [4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate.
What is the SMILES notation for [4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate?
The canonical SMILES for [4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate is CC(c1ccc(OC(=O)c2ccccc2)cc1)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate?
The InChIKey is DZSOTOGCBDNMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30O6/c1-41(32-17-23-35(24-18-32)45-38(42)29-11-5-2-6-12-29,33-19-25-36(26-20-33)46-39(43)30-13-7-3-8-14-30)34-21-27-37(28-22-34)47-40(44)31-15-9-4-10-16-31/h2-28H,1H3.
What are the key properties of [4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate?
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate has a molecular weight of 618.69 g/mol, XLogP of 8.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate is sourced from PubChem (CID 19918778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).