methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate

C30H24O6 — CID 101349165

IUPACmethyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(C(=O)OC)cc3)cc(-c3ccc(C(=O)OC)cc3)c2)cc1
InChIInChI=1S/C30H24O6/c1-34-28(31)22-10-4-19(5-11-22)25-16-26(20-6-12-23(13-7-20)29(32)35-2)18-27(17-25)21-8-14-24(15-9-21)30(33)36-3/h4-18H,1-3H3
InChIKeyVAQJBAZCKMPPQF-UHFFFAOYSA-N
MW480.52 g/mol
LogP6.05
Rot. Bonds6

About methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate

methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate (PubChem CID 101349165) has the molecular formula C30H24O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
PubChem CID101349165
Molecular FormulaC30H24O6
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC Namemethyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(C(=O)OC)cc3)cc(-c3ccc(C(=O)OC)cc3)c2)cc1
InChIInChI=1S/C30H24O6/c1-34-28(31)22-10-4-19(5-11-22)25-16-26(20-6-12-23(13-7-20)29(32)35-2)18-27(17-25)21-8-14-24(15-9-21)30(33)36-3/h4-18H,1-3H3
InChIKeyVAQJBAZCKMPPQF-UHFFFAOYSA-N
XLogP6.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate?
The IUPAC name of methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate (CID 101349165) is methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate is COC(=O)c1ccc(-c2cc(-c3ccc(C(=O)OC)cc3)cc(-c3ccc(C(=O)OC)cc3)c2)cc1.
What is the InChIKey of methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate?
The InChIKey is VAQJBAZCKMPPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O6/c1-34-28(31)22-10-4-19(5-11-22)25-16-26(20-6-12-23(13-7-20)29(32)35-2)18-27(17-25)21-8-14-24(15-9-21)30(33)36-3/h4-18H,1-3H3.
What are the key properties of methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate?
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate has a molecular weight of 480.52 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate is sourced from PubChem (CID 101349165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).