[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate

C30H26O6 — CID 175261342

IUPAC[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
SMILESO=C(OCc1ccc(OCCOc2ccc(COC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H26O6/c31-29(25-7-3-1-4-8-25)35-21-23-11-15-27(16-12-23)33-19-20-34-28-17-13-24(14-18-28)22-36-30(32)26-9-5-2-6-10-26/h1-18H,19-22H2
InChIKeyCEWXDCXZSMFLIW-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.86
Rot. Bonds11

About [4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate

[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate (PubChem CID 175261342) has the molecular formula C30H26O6 and a molecular weight of 482.53 g/mol. Its IUPAC name is [4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
PubChem CID175261342
Molecular FormulaC30H26O6
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
SMILESO=C(OCc1ccc(OCCOc2ccc(COC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H26O6/c31-29(25-7-3-1-4-8-25)35-21-23-11-15-27(16-12-23)33-19-20-34-28-17-13-24(14-18-28)22-36-30(32)26-9-5-2-6-10-26/h1-18H,19-22H2
InChIKeyCEWXDCXZSMFLIW-UHFFFAOYSA-N
XLogP5.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl)methyl benzoate
CID 91595481
benzyl benzoate
CID 2345
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
[3,5-bis(3-hydroxypropoxy)phenyl]methyl benzoate
CID 68504536
benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
CID 67577954
(4-methoxycarbonylphenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 2379646
benzyl 4-(3-ethoxypentoxy)benzoate
CID 163788919
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl acetate;benzyl benzoate
CID 158805672
[4-(ethenoxymethyl)phenyl]methyl benzoate
CID 139924856

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate?
The IUPAC name of [4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate (CID 175261342) is [4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate.
What is the SMILES notation for [4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate?
The canonical SMILES for [4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate is O=C(OCc1ccc(OCCOc2ccc(COC(=O)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate?
The InChIKey is CEWXDCXZSMFLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O6/c31-29(25-7-3-1-4-8-25)35-21-23-11-15-27(16-12-23)33-19-20-34-28-17-13-24(14-18-28)22-36-30(32)26-9-5-2-6-10-26/h1-18H,19-22H2.
What are the key properties of [4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate?
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate has a molecular weight of 482.53 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate is sourced from PubChem (CID 175261342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).