methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate

C22H26O3 — CID 122202400

IUPACmethyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate
SMILESCCC(=C[C@@H](c1ccc(C(=O)OC)cc1)[C@@H](O)c1ccccc1)CC
InChIInChI=1S/C22H26O3/c1-4-16(5-2)15-20(21(23)18-9-7-6-8-10-18)17-11-13-19(14-12-17)22(24)25-3/h6-15,20-21,23H,4-5H2,1-3H3/t20-,21-/m0/s1
InChIKeyHUCRVUFEIDQKQU-SFTDATJTSA-N
MW338.45 g/mol
LogP5.04
Rot. Bonds7

About methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate

methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate (PubChem CID 122202400) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate
PubChem CID122202400
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Namemethyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate
SMILESCCC(=C[C@@H](c1ccc(C(=O)OC)cc1)[C@@H](O)c1ccccc1)CC
InChIInChI=1S/C22H26O3/c1-4-16(5-2)15-20(21(23)18-9-7-6-8-10-18)17-11-13-19(14-12-17)22(24)25-3/h6-15,20-21,23H,4-5H2,1-3H3/t20-,21-/m0/s1
InChIKeyHUCRVUFEIDQKQU-SFTDATJTSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate with MolForge

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Related Compounds

3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 70160965
methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate
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methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
methyl 4-[bis(phenylmethoxy)phosphoryl-hydroxymethyl]benzoate
CID 102186420
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
methyl 4-[cyclopropyl(phenyl)methyl]benzoate
CID 164671070
methyl benzoate;propane-1,2,3-triol
CID 141209730
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-(2-chloro-2-phenylacetyl)benzoate
CID 146011085
methyl benzoate;pentane
CID 142510193
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate?
The IUPAC name of methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate (CID 122202400) is methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate is CCC(=C[C@@H](c1ccc(C(=O)OC)cc1)[C@@H](O)c1ccccc1)CC.
What is the InChIKey of methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate?
The InChIKey is HUCRVUFEIDQKQU-SFTDATJTSA-N. The full InChI is InChI=1S/C22H26O3/c1-4-16(5-2)15-20(21(23)18-9-7-6-8-10-18)17-11-13-19(14-12-17)22(24)25-3/h6-15,20-21,23H,4-5H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate?
methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate has a molecular weight of 338.45 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2S)-4-ethyl-1-hydroxy-1-phenylhex-3-en-2-yl]benzoate is sourced from PubChem (CID 122202400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).