[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate

C30H20O6 — CID 11134561

IUPAC[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3c2C(=O)c2cccc(OC(=O)c4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C30H20O6/c1-17-9-13-19(14-10-17)29(33)35-23-7-3-5-21-25(23)27(31)22-6-4-8-24(26(22)28(21)32)36-30(34)20-15-11-18(2)12-16-20/h3-16H,1-2H3
InChIKeyDDVPKYAXLZBBBV-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.52
Rot. Bonds4

About [5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate

[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate (PubChem CID 11134561) has the molecular formula C30H20O6 and a molecular weight of 476.48 g/mol. Its IUPAC name is [5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
PubChem CID11134561
Molecular FormulaC30H20O6
Molecular Weight476.48 g/mol
Exact Mass476.13
IUPAC Name[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3c2C(=O)c2cccc(OC(=O)c4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C30H20O6/c1-17-9-13-19(14-10-17)29(33)35-23-7-3-5-21-25(23)27(31)22-6-4-8-24(26(22)28(21)32)36-30(34)20-15-11-18(2)12-16-20/h3-16H,1-2H3
InChIKeyDDVPKYAXLZBBBV-UHFFFAOYSA-N
XLogP5.52
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate with MolForge

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Related Compounds

[8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate
CID 3949028
[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
CID 10334058
[5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate
CID 10481685
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate
CID 171426443
(2-methylphenyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217603
(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate
CID 18175784
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
(9-oxofluoren-1-yl)oxymethanethioic S-acid
CID 142695295
(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166
1,5-dimethoxyfluoren-9-one
CID 19594782

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate?
The IUPAC name of [5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate (CID 11134561) is [5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate.
What is the SMILES notation for [5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate?
The canonical SMILES for [5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc3c2C(=O)c2cccc(OC(=O)c4ccc(C)cc4)c2C3=O)cc1.
What is the InChIKey of [5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate?
The InChIKey is DDVPKYAXLZBBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O6/c1-17-9-13-19(14-10-17)29(33)35-23-7-3-5-21-25(23)27(31)22-6-4-8-24(26(22)28(21)32)36-30(34)20-15-11-18(2)12-16-20/h3-16H,1-2H3.
What are the key properties of [5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate?
[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate has a molecular weight of 476.48 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate is sourced from PubChem (CID 11134561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).