methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate

C20H22O4 — CID 59927754

IUPACmethyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
SMILESC=CC(c1ccccc1)C(C(=O)OC)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C20H22O4/c1-4-17(14-8-6-5-7-9-14)18(20(22)24-3)19(21)15-10-12-16(23-2)13-11-15/h4-13,17-19,21H,1H2,2-3H3/t17?,18?,19-/m1/s1
InChIKeyGTJIILARAVDHAR-CTWPCTMYSA-N
MW326.39 g/mol
LogP3.49
Rot. Bonds7

About methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate

methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate (PubChem CID 59927754) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
PubChem CID59927754
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namemethyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
SMILESC=CC(c1ccccc1)C(C(=O)OC)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C20H22O4/c1-4-17(14-8-6-5-7-9-14)18(20(22)24-3)19(21)15-10-12-16(23-2)13-11-15/h4-13,17-19,21H,1H2,2-3H3/t17?,18?,19-/m1/s1
InChIKeyGTJIILARAVDHAR-CTWPCTMYSA-N
XLogP3.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol
CID 101336331
(2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate
CID 132608841
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
[(Z,3S,4R)-4-hydroxy-3-(4-methoxyphenyl)-4-phenylbut-1-enyl] acetate
CID 132500061
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione
CID 122378401
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 84579662
(1R,2S)-2-[(1R)-1-amino-1-(4-methoxyphenyl)ethyl]-1-phenylbut-3-en-1-ol
CID 134834536
methyl 2-[hydroxy-(3-methoxyphenyl)methyl]-3-methylbutanoate
CID 62394027
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate?
The IUPAC name of methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate (CID 59927754) is methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate.
What is the SMILES notation for methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate?
The canonical SMILES for methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate is C=CC(c1ccccc1)C(C(=O)OC)[C@H](O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate?
The InChIKey is GTJIILARAVDHAR-CTWPCTMYSA-N. The full InChI is InChI=1S/C20H22O4/c1-4-17(14-8-6-5-7-9-14)18(20(22)24-3)19(21)15-10-12-16(23-2)13-11-15/h4-13,17-19,21H,1H2,2-3H3/t17?,18?,19-/m1/s1.
What are the key properties of methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate?
methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate has a molecular weight of 326.39 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate is sourced from PubChem (CID 59927754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).