6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid

C22H24O5 — CID 124835090

IUPAC6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
SMILESC[C@@H](C(=O)OCCCCCC(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H24O5/c1-16(22(26)27-14-7-3-6-13-20(23)24)18-11-8-12-19(15-18)21(25)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyHPRWHZFBQXKVLY-MRXNPFEDSA-N
MW368.43 g/mol
LogP4.21
Rot. Bonds10

About 6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid

6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid (PubChem CID 124835090) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
PubChem CID124835090
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
SMILESC[C@@H](C(=O)OCCCCCC(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H24O5/c1-16(22(26)27-14-7-3-6-13-20(23)24)18-11-8-12-19(15-18)21(25)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyHPRWHZFBQXKVLY-MRXNPFEDSA-N
XLogP4.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate
CID 157445018
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate
CID 11502991

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid?
The IUPAC name of 6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid (CID 124835090) is 6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid.
What is the SMILES notation for 6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid?
The canonical SMILES for 6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid is C[C@@H](C(=O)OCCCCCC(=O)O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid?
The InChIKey is HPRWHZFBQXKVLY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24O5/c1-16(22(26)27-14-7-3-6-13-20(23)24)18-11-8-12-19(15-18)21(25)17-9-4-2-5-10-17/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of 6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid?
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid has a molecular weight of 368.43 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid is sourced from PubChem (CID 124835090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).