methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate

C16H16O5 — CID 170470451

IUPACmethyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CC#Cc1ccc(C(=O)CCC(=O)OC)cc1
InChIInChI=1S/C16H16O5/c1-20-15(18)5-3-4-12-6-8-13(9-7-12)14(17)10-11-16(19)21-2/h6-9H,5,10-11H2,1-2H3
InChIKeyBREQWJRMMFGCCE-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.74
Rot. Bonds5

About methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate

methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate (PubChem CID 170470451) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
PubChem CID170470451
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CC#Cc1ccc(C(=O)CCC(=O)OC)cc1
InChIInChI=1S/C16H16O5/c1-20-15(18)5-3-4-12-6-8-13(9-7-12)14(17)10-11-16(19)21-2/h6-9H,5,10-11H2,1-2H3
InChIKeyBREQWJRMMFGCCE-UHFFFAOYSA-N
XLogP1.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid
CID 170470401
methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170467063
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-[4-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469817
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate
CID 170461728
methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate
CID 14211171
methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate
CID 170470382

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate (CID 170470451) is methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate is COC(=O)CC#Cc1ccc(C(=O)CCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate?
The InChIKey is BREQWJRMMFGCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-20-15(18)5-3-4-12-6-8-13(9-7-12)14(17)10-11-16(19)21-2/h6-9H,5,10-11H2,1-2H3.
What are the key properties of methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate?
methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate has a molecular weight of 288.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 170470451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).