[4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

C18H20O4 — CID 145314432

IUPAC[4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/C)C(=O)OCc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C18H20O4/c1-4-6-16(7-5-2)18(20)22-13-15-10-8-14(9-11-15)12-17(19)21-3/h4-11H,1,12-13H2,2-3H3/b7-5-,16-6+
InChIKeyQUDLUMNLWBLTDN-NHJLLJAQSA-N
MW300.35 g/mol
LogP3.13
Rot. Bonds7

About [4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

[4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (PubChem CID 145314432) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
PubChem CID145314432
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name[4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/C)C(=O)OCc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C18H20O4/c1-4-6-16(7-5-2)18(20)22-13-15-10-8-14(9-11-15)12-17(19)21-3/h4-11H,1,12-13H2,2-3H3/b7-5-,16-6+
InChIKeyQUDLUMNLWBLTDN-NHJLLJAQSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 143135294
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
benzyl (2E)-2-ethenylpenta-2,4-dienoate
CID 145309058
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate
CID 178142663
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
[4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 129259222
methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
CID 167022304
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (CID 145314432) is [4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is C=C/C=C(\C=C/C)C(=O)OCc1ccc(CC(=O)OC)cc1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The InChIKey is QUDLUMNLWBLTDN-NHJLLJAQSA-N. The full InChI is InChI=1S/C18H20O4/c1-4-6-16(7-5-2)18(20)22-13-15-10-8-14(9-11-15)12-17(19)21-3/h4-11H,1,12-13H2,2-3H3/b7-5-,16-6+.
What are the key properties of [4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
[4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate has a molecular weight of 300.35 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 145314432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).