2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate

C30H26O5 — CID 17162299

IUPAC2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
SMILESO=C(OCCc1ccccc1)c1cccc(OC(=O)c2ccc(OCCc3ccccc3)cc2)c1
InChIInChI=1S/C30H26O5/c31-29(34-21-19-24-10-5-2-6-11-24)26-12-7-13-28(22-26)35-30(32)25-14-16-27(17-15-25)33-20-18-23-8-3-1-4-9-23/h1-17,22H,18-21H2
InChIKeyWDWNTCPHPUBAAR-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.93
Rot. Bonds10

About 2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate

2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate (PubChem CID 17162299) has the molecular formula C30H26O5 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Name2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
PubChem CID17162299
Molecular FormulaC30H26O5
Molecular Weight466.53 g/mol
Exact Mass466.18
IUPAC Name2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
SMILESO=C(OCCc1ccccc1)c1cccc(OC(=O)c2ccc(OCCc3ccccc3)cc2)c1
InChIInChI=1S/C30H26O5/c31-29(34-21-19-24-10-5-2-6-11-24)26-12-7-13-28(22-26)35-30(32)25-14-16-27(17-15-25)33-20-18-23-8-3-1-4-9-23/h1-17,22H,18-21H2
InChIKeyWDWNTCPHPUBAAR-UHFFFAOYSA-N
XLogP5.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
2-(4-benzoyloxyphenyl)ethyl 6-benzoyloxynaphthalene-2-carboxylate
CID 142376943
naphthalen-2-yl 4-(2-phenylethoxy)benzoate
CID 23012279
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
CID 17151501
2-phenoxyethyl 2-[3-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17138631
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate?
The IUPAC name of 2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate (CID 17162299) is 2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate.
What is the SMILES notation for 2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate?
The canonical SMILES for 2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate is O=C(OCCc1ccccc1)c1cccc(OC(=O)c2ccc(OCCc3ccccc3)cc2)c1.
What is the InChIKey of 2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate?
The InChIKey is WDWNTCPHPUBAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O5/c31-29(34-21-19-24-10-5-2-6-11-24)26-12-7-13-28(22-26)35-30(32)25-14-16-27(17-15-25)33-20-18-23-8-3-1-4-9-23/h1-17,22H,18-21H2.
What are the key properties of 2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate?
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate has a molecular weight of 466.53 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 17162299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).