[4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate

C38H32O9 — CID 126633243

IUPAC[4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(CCc3cc(OC(=O)c4ccc(OC)cc4)cc(OC(=O)c4ccc(OC)cc4)c3)cc2)cc1
InChIInChI=1S/C38H32O9/c1-42-30-16-8-27(9-17-30)36(39)45-33-14-6-25(7-15-33)4-5-26-22-34(46-37(40)28-10-18-31(43-2)19-11-28)24-35(23-26)47-38(41)29-12-20-32(44-3)21-13-29/h6-24H,4-5H2,1-3H3
InChIKeyANDWNSKRDUOGAM-UHFFFAOYSA-N
MW632.67 g/mol
LogP7.16
Rot. Bonds12

About [4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate

[4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate (PubChem CID 126633243) has the molecular formula C38H32O9 and a molecular weight of 632.67 g/mol. Its IUPAC name is [4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate
PubChem CID126633243
Molecular FormulaC38H32O9
Molecular Weight632.67 g/mol
Exact Mass632.20
IUPAC Name[4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(CCc3cc(OC(=O)c4ccc(OC)cc4)cc(OC(=O)c4ccc(OC)cc4)c3)cc2)cc1
InChIInChI=1S/C38H32O9/c1-42-30-16-8-27(9-17-30)36(39)45-33-14-6-25(7-15-33)4-5-26-22-34(46-37(40)28-10-18-31(43-2)19-11-28)24-35(23-26)47-38(41)29-12-20-32(44-3)21-13-29/h6-24H,4-5H2,1-3H3
InChIKeyANDWNSKRDUOGAM-UHFFFAOYSA-N
XLogP7.16
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.67
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate (CID 126633243) is [4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(CCc3cc(OC(=O)c4ccc(OC)cc4)cc(OC(=O)c4ccc(OC)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate?
The InChIKey is ANDWNSKRDUOGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O9/c1-42-30-16-8-27(9-17-30)36(39)45-33-14-6-25(7-15-33)4-5-26-22-34(46-37(40)28-10-18-31(43-2)19-11-28)24-35(23-26)47-38(41)29-12-20-32(44-3)21-13-29/h6-24H,4-5H2,1-3H3.
What are the key properties of [4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate?
[4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate has a molecular weight of 632.67 g/mol, XLogP of 7.16, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,5-bis[(4-methoxybenzoyl)oxy]phenyl]ethyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126633243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).