2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate

C30H28O4 — CID 175021775

IUPAC2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate
SMILESCC(C(=O)O)(c1ccccc1)c1ccccc1.O=C(CCc1ccccc1)Oc1ccccc1
InChIInChI=1S/2C15H14O2/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13;16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h2-11H,1H3,(H,16,17);1-10H,11-12H2
InChIKeyXSGFVUQJVBEQQC-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.30
Rot. Bonds7

About 2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate

2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate (PubChem CID 175021775) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate.

Molecular Properties

Compound Name2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate
PubChem CID175021775
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate
SMILESCC(C(=O)O)(c1ccccc1)c1ccccc1.O=C(CCc1ccccc1)Oc1ccccc1
InChIInChI=1S/2C15H14O2/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13;16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h2-11H,1H3,(H,16,17);1-10H,11-12H2
InChIKeyXSGFVUQJVBEQQC-UHFFFAOYSA-N
XLogP6.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 70464798
CID 70464798
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
(4-fluorophenyl) 3-phenylpropanoate
CID 562084
[3-(2-amino-2-methylpropyl)phenyl] 3-phenylpropanoate
CID 91017548
phenyl 5-phenylpentanoate
CID 10944973
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
phenyl 4,4-dimethylpentanoate
CID 58459416
(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
formic acid;phenyl 4-phenylbutanoate
CID 70492478
[2,6-dibromo-4-[2-[3,5-dibromo-4-(3-phenylpropanoyloxy)phenyl]propan-2-yl]phenyl] 3-phenylpropanoate
CID 3341578
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
phenyl butanoate
CID 20354

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate?
The IUPAC name of 2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate (CID 175021775) is 2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate.
What is the SMILES notation for 2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate?
The canonical SMILES for 2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate is CC(C(=O)O)(c1ccccc1)c1ccccc1.O=C(CCc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate?
The InChIKey is XSGFVUQJVBEQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14O2/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13;16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h2-11H,1H3,(H,16,17);1-10H,11-12H2.
What are the key properties of 2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate?
2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate has a molecular weight of 452.55 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenylpropanoic acid;phenyl 3-phenylpropanoate is sourced from PubChem (CID 175021775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).