[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate

C30H26O6 — CID 17162297

IUPAC[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
SMILESO=C(OCCc1ccccc1)c1cccc(OC(=O)c2cccc(OCCOc3ccccc3)c2)c1
InChIInChI=1S/C30H26O6/c31-29(35-18-17-23-9-3-1-4-10-23)24-11-8-16-28(22-24)36-30(32)25-12-7-15-27(21-25)34-20-19-33-26-13-5-2-6-14-26/h1-16,21-22H,17-20H2
InChIKeyJRAPQEXRRZDXEU-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.76
Rot. Bonds11

About [3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate

[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate (PubChem CID 17162297) has the molecular formula C30H26O6 and a molecular weight of 482.53 g/mol. Its IUPAC name is [3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
PubChem CID17162297
Molecular FormulaC30H26O6
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
SMILESO=C(OCCc1ccccc1)c1cccc(OC(=O)c2cccc(OCCOc3ccccc3)c2)c1
InChIInChI=1S/C30H26O6/c31-29(35-18-17-23-9-3-1-4-10-23)24-11-8-16-28(22-24)36-30(32)25-12-7-15-27(21-25)34-20-19-33-26-13-5-2-6-14-26/h1-16,21-22H,17-20H2
InChIKeyJRAPQEXRRZDXEU-UHFFFAOYSA-N
XLogP5.76
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 ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
2-phenoxyethyl 2-[3-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17138631
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
[3-(2-phenylethoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17162277
[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
CID 17161865
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate?
The IUPAC name of [3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate (CID 17162297) is [3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for [3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate?
The canonical SMILES for [3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate is O=C(OCCc1ccccc1)c1cccc(OC(=O)c2cccc(OCCOc3ccccc3)c2)c1.
What is the InChIKey of [3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate?
The InChIKey is JRAPQEXRRZDXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O6/c31-29(35-18-17-23-9-3-1-4-10-23)24-11-8-16-28(22-24)36-30(32)25-12-7-15-27(21-25)34-20-19-33-26-13-5-2-6-14-26/h1-16,21-22H,17-20H2.
What are the key properties of [3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate?
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate has a molecular weight of 482.53 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 17162297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).