butanoic acid;phenyl 2-phenylacetate

C18H20O4 — CID 68544995

IUPACbutanoic acid;phenyl 2-phenylacetate
SMILESCCCC(=O)O.O=C(Cc1ccccc1)Oc1ccccc1
InChIInChI=1S/C14H12O2.C4H8O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13;1-2-3-4(5)6/h1-10H,11H2;2-3H2,1H3,(H,5,6)
InChIKeyVQMHEADFOBRZTI-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.71
Rot. Bonds5

About butanoic acid;phenyl 2-phenylacetate

butanoic acid;phenyl 2-phenylacetate (PubChem CID 68544995) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is butanoic acid;phenyl 2-phenylacetate.

Molecular Properties

Compound Namebutanoic acid;phenyl 2-phenylacetate
PubChem CID68544995
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namebutanoic acid;phenyl 2-phenylacetate
SMILESCCCC(=O)O.O=C(Cc1ccccc1)Oc1ccccc1
InChIInChI=1S/C14H12O2.C4H8O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13;1-2-3-4(5)6/h1-10H,11H2;2-3H2,1H3,(H,5,6)
InChIKeyVQMHEADFOBRZTI-UHFFFAOYSA-N
XLogP3.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butanoic acid;phenyl 2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 2-phenylacetate;zinc
CID 70522084
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
(2-phenylacetyl) butanoate
CID 54432060
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
oxamic acid;3-[4-(2-phenylacetyl)oxyphenyl]propanoic acid
CID 143975054
(4-propan-2-ylphenyl) 2-phenylacetate
CID 917902
phenyl propanoate
CID 161258381

Frequently Asked Questions

What is the IUPAC name of butanoic acid;phenyl 2-phenylacetate?
The IUPAC name of butanoic acid;phenyl 2-phenylacetate (CID 68544995) is butanoic acid;phenyl 2-phenylacetate.
What is the SMILES notation for butanoic acid;phenyl 2-phenylacetate?
The canonical SMILES for butanoic acid;phenyl 2-phenylacetate is CCCC(=O)O.O=C(Cc1ccccc1)Oc1ccccc1.
What is the InChIKey of butanoic acid;phenyl 2-phenylacetate?
The InChIKey is VQMHEADFOBRZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C4H8O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13;1-2-3-4(5)6/h1-10H,11H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;phenyl 2-phenylacetate?
butanoic acid;phenyl 2-phenylacetate has a molecular weight of 300.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;phenyl 2-phenylacetate is sourced from PubChem (CID 68544995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).