methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate

C20H20O4 — CID 11221025

IUPACmethyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate
SMILESCOC(=O)CC(/C=C/c1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H20O4/c1-23-19(21)14-18(9-8-15-6-4-3-5-7-15)16-10-12-17(13-11-16)20(22)24-2/h3-13,18H,14H2,1-2H3/b9-8+
InChIKeyJLOJBIUWSPJGOH-CMDGGOBGSA-N
MW324.38 g/mol
LogP3.83
Rot. Bonds6

About methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate

methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate (PubChem CID 11221025) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate
PubChem CID11221025
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Namemethyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate
SMILESCOC(=O)CC(/C=C/c1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H20O4/c1-23-19(21)14-18(9-8-15-6-4-3-5-7-15)16-10-12-17(13-11-16)20(22)24-2/h3-13,18H,14H2,1-2H3/b9-8+
InChIKeyJLOJBIUWSPJGOH-CMDGGOBGSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (E)-3,5-diphenylpent-4-enoate
CID 15893254
(2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate
CID 50887944
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
CID 177480550
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 68734059
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate
CID 164898993
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
CID 178070963
CID 178070963

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate?
The IUPAC name of methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate (CID 11221025) is methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate?
The canonical SMILES for methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate is COC(=O)CC(/C=C/c1ccccc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate?
The InChIKey is JLOJBIUWSPJGOH-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20O4/c1-23-19(21)14-18(9-8-15-6-4-3-5-7-15)16-10-12-17(13-11-16)20(22)24-2/h3-13,18H,14H2,1-2H3/b9-8+.
What are the key properties of methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate?
methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate has a molecular weight of 324.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate is sourced from PubChem (CID 11221025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).