[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate

C33H32O8 — CID 58090351

IUPAC[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate
SMILESCOCOc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(OCOC)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H32O8/c1-33(2,25-9-17-29(18-10-25)40-31(34)23-5-13-27(14-6-23)38-21-36-3)26-11-19-30(20-12-26)41-32(35)24-7-15-28(16-8-24)39-22-37-4/h5-20H,21-22H2,1-4H3
InChIKeyZFKOEKVEYLUCAG-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.42
Rot. Bonds12

About [4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate

[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate (PubChem CID 58090351) has the molecular formula C33H32O8 and a molecular weight of 556.61 g/mol. Its IUPAC name is [4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate.

Molecular Properties

Compound Name[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate
PubChem CID58090351
Molecular FormulaC33H32O8
Molecular Weight556.61 g/mol
Exact Mass556.21
IUPAC Name[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate
SMILESCOCOc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(OCOC)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H32O8/c1-33(2,25-9-17-29(18-10-25)40-31(34)23-5-13-27(14-6-23)38-21-36-3)26-11-19-30(20-12-26)41-32(35)24-7-15-28(16-8-24)39-22-37-4/h5-20H,21-22H2,1-4H3
InChIKeyZFKOEKVEYLUCAG-UHFFFAOYSA-N
XLogP6.42
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59702743
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate
CID 20688225
methyl 2-[4-(methoxymethoxy)phenyl]-2-methylpropanoate
CID 172804788
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
CID 20745872
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate?
The IUPAC name of [4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate (CID 58090351) is [4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate.
What is the SMILES notation for [4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate?
The canonical SMILES for [4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate is COCOc1ccc(C(=O)Oc2ccc(C(C)(C)c3ccc(OC(=O)c4ccc(OCOC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate?
The InChIKey is ZFKOEKVEYLUCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O8/c1-33(2,25-9-17-29(18-10-25)40-31(34)23-5-13-27(14-6-23)38-21-36-3)26-11-19-30(20-12-26)41-32(35)24-7-15-28(16-8-24)39-22-37-4/h5-20H,21-22H2,1-4H3.
What are the key properties of [4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate?
[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate has a molecular weight of 556.61 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate is sourced from PubChem (CID 58090351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).