[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate

C58H46O12 — CID 90143826

IUPAC[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H46O12/c1-63-45-21-13-41(14-22-45)55(59)67-49-29-5-37(6-30-49)53(38-7-31-50(32-8-38)68-56(60)42-15-23-46(64-2)24-16-42)54(39-9-33-51(34-10-39)69-57(61)43-17-25-47(65-3)26-18-43)40-11-35-52(36-12-40)70-58(62)44-19-27-48(66-4)28-20-44/h5-36,53-54H,1-4H3
InChIKeyNIKKLFPXEDGKST-UHFFFAOYSA-N
MW934.99 g/mol
LogP11.56
Rot. Bonds17

About [4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate

[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate (PubChem CID 90143826) has the molecular formula C58H46O12 and a molecular weight of 934.99 g/mol. Its IUPAC name is [4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
PubChem CID90143826
Molecular FormulaC58H46O12
Molecular Weight934.99 g/mol
Exact Mass934.30
IUPAC Name[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H46O12/c1-63-45-21-13-41(14-22-45)55(59)67-49-29-5-37(6-30-49)53(38-7-31-50(32-8-38)68-56(60)42-15-23-46(64-2)24-16-42)54(39-9-33-51(34-10-39)69-57(61)43-17-25-47(65-3)26-18-43)40-11-35-52(36-12-40)70-58(62)44-19-27-48(66-4)28-20-44/h5-36,53-54H,1-4H3
InChIKeyNIKKLFPXEDGKST-UHFFFAOYSA-N
XLogP11.56
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.99
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(4-methoxyphenyl) 4-(1-trimethylsilylpropyl)benzoate
CID 19972228
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480

Frequently Asked Questions

What is the IUPAC name of [4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate (CID 90143826) is [4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)C(c3ccc(OC(=O)c4ccc(OC)cc4)cc3)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate?
The InChIKey is NIKKLFPXEDGKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46O12/c1-63-45-21-13-41(14-22-45)55(59)67-49-29-5-37(6-30-49)53(38-7-31-50(32-8-38)68-56(60)42-15-23-46(64-2)24-16-42)54(39-9-33-51(34-10-39)69-57(61)43-17-25-47(65-3)26-18-43)40-11-35-52(36-12-40)70-58(62)44-19-27-48(66-4)28-20-44/h5-36,53-54H,1-4H3.
What are the key properties of [4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate?
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate has a molecular weight of 934.99 g/mol, XLogP of 11.56, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 90143826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).