dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate

C17H20O5 — CID 101374633

IUPACdimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate
SMILESC=CC(/C=C/c1ccc(OC)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H20O5/c1-5-13(15(16(18)21-3)17(19)22-4)9-6-12-7-10-14(20-2)11-8-12/h5-11,13,15H,1H2,2-4H3/b9-6+
InChIKeyWVIYQVYMZDVDMX-RMKNXTFCSA-N
MW304.34 g/mol
LogP2.47
Rot. Bonds7

About dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate

dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate (PubChem CID 101374633) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate
PubChem CID101374633
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namedimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate
SMILESC=CC(/C=C/c1ccc(OC)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H20O5/c1-5-13(15(16(18)21-3)17(19)22-4)9-6-12-7-10-14(20-2)11-8-12/h5-11,13,15H,1H2,2-4H3/b9-6+
InChIKeyWVIYQVYMZDVDMX-RMKNXTFCSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095
(E)-2-amino-4-(4-methoxyphenyl)but-3-enoic acid
CID 105460059
1-methoxy-4-[(3S)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]benzene
CID 162984597
methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate
CID 134863377
(E)-3-(4-methoxyphenyl)prop-2-ene-1,1-diol
CID 88979121
dimethyl 2-[(Z)-3-(4-methoxyphenyl)prop-2-enyl]propanedioate
CID 102494225
1-(4-methoxyphenyl)hexa-1,5-dien-3-ol
CID 53401972
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate (CID 101374633) is dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate is C=CC(/C=C/c1ccc(OC)cc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate?
The InChIKey is WVIYQVYMZDVDMX-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H20O5/c1-5-13(15(16(18)21-3)17(19)22-4)9-6-12-7-10-14(20-2)11-8-12/h5-11,13,15H,1H2,2-4H3/b9-6+.
What are the key properties of dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate?
dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate has a molecular weight of 304.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]propanedioate is sourced from PubChem (CID 101374633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).