methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate

C18H14O3 — CID 155746444

IUPACmethyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate
SMILESCOC(=O)C#CC(=O)c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H14O3/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17(19)11-12-18(20)21-2/h3-10H,1-2H3
InChIKeyOTXGCMIZYAJYHM-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.02
Rot. Bonds2

About methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate

methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate (PubChem CID 155746444) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate
PubChem CID155746444
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Namemethyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate
SMILESCOC(=O)C#CC(=O)c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H14O3/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17(19)11-12-18(20)21-2/h3-10H,1-2H3
InChIKeyOTXGCMIZYAJYHM-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-1-(4-methylphenyl)prop-2-yn-1-one
CID 116825428
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate
CID 139257501
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate
CID 102211491
1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one
CID 18175426
methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate
CID 165344441

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate?
The IUPAC name of methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate (CID 155746444) is methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate.
What is the SMILES notation for methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate?
The canonical SMILES for methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate is COC(=O)C#CC(=O)c1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate?
The InChIKey is OTXGCMIZYAJYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c1-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17(19)11-12-18(20)21-2/h3-10H,1-2H3.
What are the key properties of methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate?
methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate has a molecular weight of 278.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methylphenyl)phenyl]-4-oxobut-2-ynoate is sourced from PubChem (CID 155746444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).