[4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate

C43H32O9 — CID 101157243

IUPAC[4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate
SMILESCOC1=C(c2ccc(OC(=O)Cc3ccccc3)cc2)C(=O)C(OC(=O)Cc2ccccc2)=C(c2ccc(OC(=O)Cc3ccccc3)cc2)C1=O
InChIInChI=1S/C43H32O9/c1-49-42-38(31-17-21-33(22-18-31)50-35(44)25-28-11-5-2-6-12-28)41(48)43(52-37(46)27-30-15-9-4-10-16-30)39(40(42)47)32-19-23-34(24-20-32)51-36(45)26-29-13-7-3-8-14-29/h2-24H,25-27H2,1H3
InChIKeyRTONZZNCUQSUBC-UHFFFAOYSA-N
MW692.72 g/mol
LogP6.69
Rot. Bonds12

About [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate

[4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate (PubChem CID 101157243) has the molecular formula C43H32O9 and a molecular weight of 692.72 g/mol. Its IUPAC name is [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate
PubChem CID101157243
Molecular FormulaC43H32O9
Molecular Weight692.72 g/mol
Exact Mass692.20
IUPAC Name[4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate
SMILESCOC1=C(c2ccc(OC(=O)Cc3ccccc3)cc2)C(=O)C(OC(=O)Cc2ccccc2)=C(c2ccc(OC(=O)Cc3ccccc3)cc2)C1=O
InChIInChI=1S/C43H32O9/c1-49-42-38(31-17-21-33(22-18-31)50-35(44)25-28-11-5-2-6-12-28)41(48)43(52-37(46)27-30-15-9-4-10-16-30)39(40(42)47)32-19-23-34(24-20-32)51-36(45)26-29-13-7-3-8-14-29/h2-24H,25-27H2,1H3
InChIKeyRTONZZNCUQSUBC-UHFFFAOYSA-N
XLogP6.69
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate?
The IUPAC name of [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate (CID 101157243) is [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate.
What is the SMILES notation for [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate?
The canonical SMILES for [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate is COC1=C(c2ccc(OC(=O)Cc3ccccc3)cc2)C(=O)C(OC(=O)Cc2ccccc2)=C(c2ccc(OC(=O)Cc3ccccc3)cc2)C1=O.
What is the InChIKey of [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate?
The InChIKey is RTONZZNCUQSUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32O9/c1-49-42-38(31-17-21-33(22-18-31)50-35(44)25-28-11-5-2-6-12-28)41(48)43(52-37(46)27-30-15-9-4-10-16-30)39(40(42)47)32-19-23-34(24-20-32)51-36(45)26-29-13-7-3-8-14-29/h2-24H,25-27H2,1H3.
What are the key properties of [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate?
[4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate has a molecular weight of 692.72 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate is sourced from PubChem (CID 101157243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).