3-phenylpropanoyl 3-phenylpropanoate

C18H18O3 — CID 13024780

IUPAC3-phenylpropanoyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC(=O)CCc1ccccc1
InChIInChI=1S/C18H18O3/c19-17(13-11-15-7-3-1-4-8-15)21-18(20)14-12-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeySQAHPYZABTWPNY-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.32
Rot. Bonds6

About 3-phenylpropanoyl 3-phenylpropanoate

3-phenylpropanoyl 3-phenylpropanoate (PubChem CID 13024780) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-phenylpropanoyl 3-phenylpropanoate.

Molecular Properties

Compound Name3-phenylpropanoyl 3-phenylpropanoate
PubChem CID13024780
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-phenylpropanoyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC(=O)CCc1ccccc1
InChIInChI=1S/C18H18O3/c19-17(13-11-15-7-3-1-4-8-15)21-18(20)14-12-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeySQAHPYZABTWPNY-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propanoyl 3-phenylpropanoate
CID 19437711
carbamoyl 3-phenylpropanoate
CID 56614916
3-phenylpropanoyl 3-amino-3-phenylpropanoate
CID 174426810
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504
azane;benzyl 3-phenylpropanoate
CID 175136325
CID 70464798
CID 70464798
dichloromethyl 3-phenylpropanoate
CID 174396202
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
phosphono 3-phenylpropanoate
CID 57243225
1-O-ethyl 4-O-[3-oxo-3-(3-phenylpropanoyloxy)propyl] but-2-enedioate
CID 173141148
5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)
CID 23291525
2-bromoethyl 3-phenylpropanoate
CID 101450584

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanoyl 3-phenylpropanoate?
The IUPAC name of 3-phenylpropanoyl 3-phenylpropanoate (CID 13024780) is 3-phenylpropanoyl 3-phenylpropanoate.
What is the SMILES notation for 3-phenylpropanoyl 3-phenylpropanoate?
The canonical SMILES for 3-phenylpropanoyl 3-phenylpropanoate is O=C(CCc1ccccc1)OC(=O)CCc1ccccc1.
What is the InChIKey of 3-phenylpropanoyl 3-phenylpropanoate?
The InChIKey is SQAHPYZABTWPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c19-17(13-11-15-7-3-1-4-8-15)21-18(20)14-12-16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of 3-phenylpropanoyl 3-phenylpropanoate?
3-phenylpropanoyl 3-phenylpropanoate has a molecular weight of 282.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanoyl 3-phenylpropanoate is sourced from PubChem (CID 13024780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).