methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate

C20H18O3 — CID 166438675

IUPACmethyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1ccc(C(C)=O)cc1)c1ccccc1
InChIInChI=1S/C20H18O3/c1-15(21)17-13-11-16(12-14-17)7-6-10-19(20(22)23-2)18-8-4-3-5-9-18/h3-14H,1-2H3/b7-6+,19-10+
InChIKeyNTIAFJOMBZPTGR-UKRGCJTISA-N
MW306.36 g/mol
LogP4.16
Rot. Bonds5

About methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate

methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate (PubChem CID 166438675) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate
PubChem CID166438675
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Namemethyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1ccc(C(C)=O)cc1)c1ccccc1
InChIInChI=1S/C20H18O3/c1-15(21)17-13-11-16(12-14-17)7-6-10-19(20(22)23-2)18-8-4-3-5-9-18/h3-14H,1-2H3/b7-6+,19-10+
InChIKeyNTIAFJOMBZPTGR-UKRGCJTISA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl (2E)-2-phenylpenta-2,4-dienoate
CID 102389363
methyl 2-phenylpenta-2,4-dienoate
CID 73023142
(2Z,4E)-2,5-diphenylpenta-2,4-dienoic acid
CID 6108389
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
CID 101120530
methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
methyl (2E,4E)-2-(acetyloxymethyl)-5-phenylpenta-2,4-dienoate
CID 11402712
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;1-phenylethanone
CID 160723303
1-[4-(cinnamylideneamino)phenyl]ethanone
CID 3705604
methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate
CID 139881325

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate (CID 166438675) is methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate is COC(=O)/C(=C/C=C/c1ccc(C(C)=O)cc1)c1ccccc1.
What is the InChIKey of methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate?
The InChIKey is NTIAFJOMBZPTGR-UKRGCJTISA-N. The full InChI is InChI=1S/C20H18O3/c1-15(21)17-13-11-16(12-14-17)7-6-10-19(20(22)23-2)18-8-4-3-5-9-18/h3-14H,1-2H3/b7-6+,19-10+.
What are the key properties of methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate?
methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate has a molecular weight of 306.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate is sourced from PubChem (CID 166438675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).