formic acid;phenyl 4-phenylbutanoate

C17H18O4 — CID 70492478

IUPACformic acid;phenyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)Oc1ccccc1.O=CO
InChIInChI=1S/C16H16O2.CH2O2/c17-16(18-15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14;2-1-3/h1-6,8-9,11-12H,7,10,13H2;1H,(H,2,3)
InChIKeyQDIORCOTNZQPHF-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.32
Rot. Bonds5

About formic acid;phenyl 4-phenylbutanoate

formic acid;phenyl 4-phenylbutanoate (PubChem CID 70492478) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is formic acid;phenyl 4-phenylbutanoate.

Molecular Properties

Compound Nameformic acid;phenyl 4-phenylbutanoate
PubChem CID70492478
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Nameformic acid;phenyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)Oc1ccccc1.O=CO
InChIInChI=1S/C16H16O2.CH2O2/c17-16(18-15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14;2-1-3/h1-6,8-9,11-12H,7,10,13H2;1H,(H,2,3)
InChIKeyQDIORCOTNZQPHF-UHFFFAOYSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 5-phenylpentanoate
CID 10944973
(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
CID 70464798
CID 70464798
[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate
CID 137357041
diphenyl nonanedioate
CID 18428919
phenyl 6-hydroxy-8-phenyloctanoate
CID 561941
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
phenyl 4-fluorobutanoate
CID 58272686
phenyl 4-aminobutanoate
CID 54753951
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621

Frequently Asked Questions

What is the IUPAC name of formic acid;phenyl 4-phenylbutanoate?
The IUPAC name of formic acid;phenyl 4-phenylbutanoate (CID 70492478) is formic acid;phenyl 4-phenylbutanoate.
What is the SMILES notation for formic acid;phenyl 4-phenylbutanoate?
The canonical SMILES for formic acid;phenyl 4-phenylbutanoate is O=C(CCCc1ccccc1)Oc1ccccc1.O=CO.
What is the InChIKey of formic acid;phenyl 4-phenylbutanoate?
The InChIKey is QDIORCOTNZQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.CH2O2/c17-16(18-15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14;2-1-3/h1-6,8-9,11-12H,7,10,13H2;1H,(H,2,3).
What are the key properties of formic acid;phenyl 4-phenylbutanoate?
formic acid;phenyl 4-phenylbutanoate has a molecular weight of 286.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;phenyl 4-phenylbutanoate is sourced from PubChem (CID 70492478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).