[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone

C58H46O14 — CID 139830440

IUPAC[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1C(OOC(c1cc(C(=O)c2ccccc2)c(O)cc1OC)c1cc(C(=O)c2ccccc2)c(O)cc1OC)c1cc(C(=O)c2ccccc2)c(O)cc1OC
InChIInChI=1S/C58H46O14/c1-67-49-29-45(59)37(53(63)33-17-9-5-10-18-33)25-41(49)57(42-26-38(46(60)30-50(42)68-2)54(64)34-19-11-6-12-20-34)71-72-58(43-27-39(47(61)31-51(43)69-3)55(65)35-21-13-7-14-22-35)44-28-40(48(62)32-52(44)70-4)56(66)36-23-15-8-16-24-36/h5-32,57-62H,1-4H3
InChIKeyPVPKBKUHQKOSQI-UHFFFAOYSA-N
MW966.99 g/mol
LogP10.29
Rot. Bonds19

About [5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone

[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone (PubChem CID 139830440) has the molecular formula C58H46O14 and a molecular weight of 966.99 g/mol. Its IUPAC name is [5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
PubChem CID139830440
Molecular FormulaC58H46O14
Molecular Weight966.99 g/mol
Exact Mass966.29
IUPAC Name[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
SMILESCOc1cc(O)c(C(=O)c2ccccc2)cc1C(OOC(c1cc(C(=O)c2ccccc2)c(O)cc1OC)c1cc(C(=O)c2ccccc2)c(O)cc1OC)c1cc(C(=O)c2ccccc2)c(O)cc1OC
InChIInChI=1S/C58H46O14/c1-67-49-29-45(59)37(53(63)33-17-9-5-10-18-33)25-41(49)57(42-26-38(46(60)30-50(42)68-2)54(64)34-19-11-6-12-20-34)71-72-58(43-27-39(47(61)31-51(43)69-3)55(65)35-21-13-7-14-22-35)44-28-40(48(62)32-52(44)70-4)56(66)36-23-15-8-16-24-36/h5-32,57-62H,1-4H3
InChIKeyPVPKBKUHQKOSQI-UHFFFAOYSA-N
XLogP10.29
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.99
LogP ≤ 510.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-5-methoxy-4-methylphenyl)-phenylmethanone;methane
CID 175255493
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone
CID 70542201
[5-[(5-benzoyl-2-ethoxy-4-hydroxyphenyl)methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone
CID 22643675
CID 175499515
CID 175499515
CID 172864174
CID 172864174
(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
CID 159803973
(3-methoxynaphthalen-2-yl)-phenylmethanone
CID 15855764
(2-iodo-3-methoxyphenyl)-phenylmethanone
CID 134227112
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745

Frequently Asked Questions

What is the IUPAC name of [5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone?
The IUPAC name of [5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone (CID 139830440) is [5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone.
What is the SMILES notation for [5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone?
The canonical SMILES for [5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone is COc1cc(O)c(C(=O)c2ccccc2)cc1C(OOC(c1cc(C(=O)c2ccccc2)c(O)cc1OC)c1cc(C(=O)c2ccccc2)c(O)cc1OC)c1cc(C(=O)c2ccccc2)c(O)cc1OC.
What is the InChIKey of [5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone?
The InChIKey is PVPKBKUHQKOSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46O14/c1-67-49-29-45(59)37(53(63)33-17-9-5-10-18-33)25-41(49)57(42-26-38(46(60)30-50(42)68-2)54(64)34-19-11-6-12-20-34)71-72-58(43-27-39(47(61)31-51(43)69-3)55(65)35-21-13-7-14-22-35)44-28-40(48(62)32-52(44)70-4)56(66)36-23-15-8-16-24-36/h5-32,57-62H,1-4H3.
What are the key properties of [5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone?
[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone has a molecular weight of 966.99 g/mol, XLogP of 10.29, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)-[bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methylperoxy]methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone is sourced from PubChem (CID 139830440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).