4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid

C15H14O5 — CID 170470401

IUPAC4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid
SMILESCOC(=O)CC#Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C15H14O5/c1-20-15(19)4-2-3-11-5-7-12(8-6-11)13(16)9-10-14(17)18/h5-8H,4,9-10H2,1H3,(H,17,18)
InChIKeyUVQSZRWMPRSZFO-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.65
Rot. Bonds5

About 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid

4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid (PubChem CID 170470401) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid
PubChem CID170470401
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid
SMILESCOC(=O)CC#Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C15H14O5/c1-20-15(19)4-2-3-11-5-7-12(8-6-11)13(16)9-10-14(17)18/h5-8H,4,9-10H2,1H3,(H,17,18)
InChIKeyUVQSZRWMPRSZFO-UHFFFAOYSA-N
XLogP1.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170470451
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170467063
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-[4-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469817
1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
CID 170470253
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate
CID 170470382
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate
CID 170469221
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid (CID 170470401) is 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid is COC(=O)CC#Cc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid?
The InChIKey is UVQSZRWMPRSZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-20-15(19)4-2-3-11-5-7-12(8-6-11)13(16)9-10-14(17)18/h5-8H,4,9-10H2,1H3,(H,17,18).
What are the key properties of 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid?
4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid has a molecular weight of 274.27 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 170470401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).