[4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate

C24H24O4 — CID 70837282

IUPAC[4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OCC1=CCC(CO)C=C1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H24O4/c1-17(24(27)28-16-19-12-10-18(15-25)11-13-19)21-8-5-9-22(14-21)23(26)20-6-3-2-4-7-20/h2-10,12-14,17-18,25H,11,15-16H2,1H3
InChIKeySMJRUXZVNXDRIH-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.06
Rot. Bonds7

About [4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate

[4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate (PubChem CID 70837282) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate
PubChem CID70837282
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name[4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OCC1=CCC(CO)C=C1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H24O4/c1-17(24(27)28-16-19-12-10-18(15-25)11-13-19)21-8-5-9-22(14-21)23(26)20-6-3-2-4-7-20/h2-10,12-14,17-18,25H,11,15-16H2,1H3
InChIKeySMJRUXZVNXDRIH-UHFFFAOYSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
piperidin-4-ylmethyl 2-(3-benzoylphenyl)propanoate;hydrochloride
CID 175063173
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
CID 66964934
CID 66964934
CID 157056025
CID 157056025
methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 171511983

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate?
The IUPAC name of [4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate (CID 70837282) is [4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for [4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate is CC(C(=O)OCC1=CCC(CO)C=C1)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate?
The InChIKey is SMJRUXZVNXDRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-17(24(27)28-16-19-12-10-18(15-25)11-13-19)21-8-5-9-22(14-21)23(26)20-6-3-2-4-7-20/h2-10,12-14,17-18,25H,11,15-16H2,1H3.
What are the key properties of [4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate?
[4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate has a molecular weight of 376.45 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 70837282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).