2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine

C22H29NO3 — CID 146624799

IUPAC2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.CCN(CC)CC
InChIInChI=1S/C16H14O3.C6H15N/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-4-7(5-2)6-3/h2-11H,1H3,(H,18,19);4-6H2,1-3H3
InChIKeyKVRMDRYKAZSURM-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.45
Rot. Bonds7

About 2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine

2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine (PubChem CID 146624799) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
PubChem CID146624799
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.CCN(CC)CC
InChIInChI=1S/C16H14O3.C6H15N/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-4-7(5-2)6-3/h2-11H,1H3,(H,18,19);4-6H2,1-3H3
InChIKeyKVRMDRYKAZSURM-UHFFFAOYSA-N
XLogP4.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
2-(3-benzoylphenyl)-N,N-dimethylpropanamide
CID 3042316
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
2-(3-benzoylphenyl)-3-methylbutanoic acid
CID 134119890
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
2-[4-(3-bromobenzoyl)phenyl]propanoic acid
CID 84609538

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine?
The IUPAC name of 2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine (CID 146624799) is 2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine.
What is the SMILES notation for 2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine?
The canonical SMILES for 2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine is CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.CCN(CC)CC.
What is the InChIKey of 2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine?
The InChIKey is KVRMDRYKAZSURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3.C6H15N/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-4-7(5-2)6-3/h2-11H,1H3,(H,18,19);4-6H2,1-3H3.
What are the key properties of 2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine?
2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine has a molecular weight of 355.48 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 146624799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).