propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate

C25H24O5 — CID 17162417

IUPACpropan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
SMILESCC(C)OC(=O)c1cccc(OC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C25H24O5/c1-17(2)28-25(27)21-10-7-11-23(16-21)30-24(26)18(3)29-22-14-12-20(13-15-22)19-8-5-4-6-9-19/h4-18H,1-3H3
InChIKeyPJMPUPBUEODGKR-UHFFFAOYSA-N
MW404.46 g/mol
LogP5.29
Rot. Bonds7

About propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate

propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate (PubChem CID 17162417) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
PubChem CID17162417
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Namepropan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
SMILESCC(C)OC(=O)c1cccc(OC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C25H24O5/c1-17(2)28-25(27)21-10-7-11-23(16-21)30-24(26)18(3)29-22-14-12-20(13-15-22)19-8-5-4-6-9-19/h4-18H,1-3H3
InChIKeyPJMPUPBUEODGKR-UHFFFAOYSA-N
XLogP5.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.29
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

oxolan-2-ylmethyl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17178851
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
2-methoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
CID 17170904
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
2-phenoxyethyl 3-[2-(4-phenylphenoxy)butanoyloxy]benzoate
CID 17161902
phenyl 2-(4-hydroxyphenoxy)propanoate
CID 12919933
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
phenyl 3-(2-methylbutanoyloxy)benzoate
CID 59817149
(7-methoxynaphthalen-2-yl) 2-phenoxypropanoate
CID 46820145
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
CID 88897133
CID 88897133

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate?
The IUPAC name of propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate (CID 17162417) is propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate.
What is the SMILES notation for propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate?
The canonical SMILES for propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate is CC(C)OC(=O)c1cccc(OC(=O)C(C)Oc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate?
The InChIKey is PJMPUPBUEODGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-17(2)28-25(27)21-10-7-11-23(16-21)30-24(26)18(3)29-22-14-12-20(13-15-22)19-8-5-4-6-9-19/h4-18H,1-3H3.
What are the key properties of propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate?
propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate has a molecular weight of 404.46 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate is sourced from PubChem (CID 17162417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).