[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate

C25H24O6 — CID 17161878

IUPAC[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)Oc2cccc(C(=O)OCCOc3ccccc3)c2)c1
InChIInChI=1S/C25H24O6/c1-2-14-28-22-12-6-9-20(17-22)25(27)31-23-13-7-8-19(18-23)24(26)30-16-15-29-21-10-4-3-5-11-21/h3-13,17-18H,2,14-16H2,1H3
InChIKeyYKDFAVDQVZALMM-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.93
Rot. Bonds10

About [3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate

[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate (PubChem CID 17161878) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is [3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate.

Molecular Properties

Compound Name[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
PubChem CID17161878
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)Oc2cccc(C(=O)OCCOc3ccccc3)c2)c1
InChIInChI=1S/C25H24O6/c1-2-14-28-22-12-6-9-20(17-22)25(27)31-23-13-7-8-19(18-23)24(26)30-16-15-29-21-10-4-3-5-11-21/h3-13,17-18H,2,14-16H2,1H3
InChIKeyYKDFAVDQVZALMM-UHFFFAOYSA-N
XLogP4.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.93
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-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
(3-propoxycarbonylphenyl) 3-ethoxybenzoate
CID 17169687
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
[3-(2-phenoxyethoxycarbonyl)phenyl] 2-fluorobenzoate
CID 17161865
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate?
The IUPAC name of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate (CID 17161878) is [3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate.
What is the SMILES notation for [3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate?
The canonical SMILES for [3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate is CCCOc1cccc(C(=O)Oc2cccc(C(=O)OCCOc3ccccc3)c2)c1.
What is the InChIKey of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate?
The InChIKey is YKDFAVDQVZALMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-2-14-28-22-12-6-9-20(17-22)25(27)31-23-13-7-8-19(18-23)24(26)30-16-15-29-21-10-4-3-5-11-21/h3-13,17-18H,2,14-16H2,1H3.
What are the key properties of [3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate?
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate has a molecular weight of 420.46 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate is sourced from PubChem (CID 17161878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).