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

C31H28O6 — CID 17161462

IUPAC[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
SMILESO=C(OCCCc1ccccc1)c1cccc(OC(=O)c2ccccc2OCCOc2ccccc2)c1
InChIInChI=1S/C31H28O6/c32-30(36-20-10-13-24-11-3-1-4-12-24)25-14-9-17-27(23-25)37-31(33)28-18-7-8-19-29(28)35-22-21-34-26-15-5-2-6-16-26/h1-9,11-12,14-19,23H,10,13,20-22H2
InChIKeyDTXXJGOYHJJLFB-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.15
Rot. Bonds12

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

[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate (PubChem CID 17161462) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is [3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
PubChem CID17161462
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Name[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
SMILESO=C(OCCCc1ccccc1)c1cccc(OC(=O)c2ccccc2OCCOc2ccccc2)c1
InChIInChI=1S/C31H28O6/c32-30(36-20-10-13-24-11-3-1-4-12-24)25-14-9-17-27(23-25)37-31(33)28-18-7-8-19-29(28)35-22-21-34-26-15-5-2-6-16-26/h1-9,11-12,14-19,23H,10,13,20-22H2
InChIKeyDTXXJGOYHJJLFB-UHFFFAOYSA-N
XLogP6.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.15
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'}

Analyze [3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17161444
[3-(2-phenylethoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17162277
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
2-phenoxyethyl 2-[3-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17138631
[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
CID 17161865
[2-(2-phenoxyethoxycarbonyl)phenyl] 2-(2-phenylethoxy)benzoate
CID 17138630
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490

Frequently Asked Questions

What is the IUPAC name of [3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of [3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate (CID 17161462) is [3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for [3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for [3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate is O=C(OCCCc1ccccc1)c1cccc(OC(=O)c2ccccc2OCCOc2ccccc2)c1.
What is the InChIKey of [3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate?
The InChIKey is DTXXJGOYHJJLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O6/c32-30(36-20-10-13-24-11-3-1-4-12-24)25-14-9-17-27(23-25)37-31(33)28-18-7-8-19-29(28)35-22-21-34-26-15-5-2-6-16-26/h1-9,11-12,14-19,23H,10,13,20-22H2.
What are the key properties of [3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate?
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate has a molecular weight of 496.56 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 17161462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).