1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate

C30H22O8 — CID 154278572

IUPAC1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
SMILESO=C(OCCOC(=O)c1ccc(C(=O)Oc2ccccc2)cc1)c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C30H22O8/c31-27(21-11-15-23(16-12-21)29(33)37-25-7-3-1-4-8-25)35-19-20-36-28(32)22-13-17-24(18-14-22)30(34)38-26-9-5-2-6-10-26/h1-18H,19-20H2
InChIKeyKRNSXTVMYTVTED-UHFFFAOYSA-N
MW510.50 g/mol
LogP5.14
Rot. Bonds9

About 1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate

1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate (PubChem CID 154278572) has the molecular formula C30H22O8 and a molecular weight of 510.50 g/mol. Its IUPAC name is 1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
PubChem CID154278572
Molecular FormulaC30H22O8
Molecular Weight510.50 g/mol
Exact Mass510.13
IUPAC Name1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
SMILESO=C(OCCOC(=O)c1ccc(C(=O)Oc2ccccc2)cc1)c1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C30H22O8/c31-27(21-11-15-23(16-12-21)29(33)37-25-7-3-1-4-8-25)35-19-20-36-28(32)22-13-17-24(18-14-22)30(34)38-26-9-5-2-6-10-26/h1-18H,19-20H2
InChIKeyKRNSXTVMYTVTED-UHFFFAOYSA-N
XLogP5.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
[4-(2-ethoxyethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17160391
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
CID 17151501
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(4-benzoyloxyphenyl)ethyl 6-benzoyloxynaphthalene-2-carboxylate
CID 142376943
phenyl 4-(chloromethyl)benzoate
CID 592795
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate (CID 154278572) is 1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate is O=C(OCCOC(=O)c1ccc(C(=O)Oc2ccccc2)cc1)c1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of 1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate?
The InChIKey is KRNSXTVMYTVTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O8/c31-27(21-11-15-23(16-12-21)29(33)37-25-7-3-1-4-8-25)35-19-20-36-28(32)22-13-17-24(18-14-22)30(34)38-26-9-5-2-6-10-26/h1-18H,19-20H2.
What are the key properties of 1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate?
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate has a molecular weight of 510.50 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 154278572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).