[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate

C25H24O5 — CID 17161444

IUPAC[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1cccc(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C25H24O5/c1-2-28-23-16-7-6-15-22(23)25(27)30-21-14-8-13-20(18-21)24(26)29-17-9-12-19-10-4-3-5-11-19/h3-8,10-11,13-16,18H,2,9,12,17H2,1H3
InChIKeyVGBAYDCQOFXHOK-UHFFFAOYSA-N
MW404.46 g/mol
LogP5.09
Rot. Bonds9

About [3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate

[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate (PubChem CID 17161444) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is [3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
PubChem CID17161444
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1cccc(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C25H24O5/c1-2-28-23-16-7-6-15-22(23)25(27)30-21-14-8-13-20(18-21)24(26)29-17-9-12-19-10-4-3-5-11-19/h3-8,10-11,13-16,18H,2,9,12,17H2,1H3
InChIKeyVGBAYDCQOFXHOK-UHFFFAOYSA-N
XLogP5.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[3-(2-phenylethoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17162277
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490
3-(2-propoxybenzoyl)oxybenzoic acid
CID 54854771
3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17161381
[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
CID 17170897
2-phenoxyethyl 2-[3-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17138631
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
3-phenylpropyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17161389

Frequently Asked Questions

What is the IUPAC name of [3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate?
The IUPAC name of [3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate (CID 17161444) is [3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate.
What is the SMILES notation for [3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate?
The canonical SMILES for [3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)Oc1cccc(C(=O)OCCCc2ccccc2)c1.
What is the InChIKey of [3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate?
The InChIKey is VGBAYDCQOFXHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-2-28-23-16-7-6-15-22(23)25(27)30-21-14-8-13-20(18-21)24(26)29-17-9-12-19-10-4-3-5-11-19/h3-8,10-11,13-16,18H,2,9,12,17H2,1H3.
What are the key properties of [3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate?
[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate has a molecular weight of 404.46 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate is sourced from PubChem (CID 17161444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).