4-(5-phenylpenta-2,4-diynoxy)benzoic acid

C18H12O3 — CID 18935882

IUPAC4-(5-phenylpenta-2,4-diynoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC#CC#Cc2ccccc2)cc1
InChIInChI=1S/C18H12O3/c19-18(20)16-10-12-17(13-11-16)21-14-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-13H,14H2,(H,19,20)
InChIKeyYGWPDKJSXDOZDB-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.82
Rot. Bonds3

About 4-(5-phenylpenta-2,4-diynoxy)benzoic acid

4-(5-phenylpenta-2,4-diynoxy)benzoic acid (PubChem CID 18935882) has the molecular formula C18H12O3 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-(5-phenylpenta-2,4-diynoxy)benzoic acid.

Molecular Properties

Compound Name4-(5-phenylpenta-2,4-diynoxy)benzoic acid
PubChem CID18935882
Molecular FormulaC18H12O3
Molecular Weight276.29 g/mol
Exact Mass276.08
IUPAC Name4-(5-phenylpenta-2,4-diynoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC#CC#Cc2ccccc2)cc1
InChIInChI=1S/C18H12O3/c19-18(20)16-10-12-17(13-11-16)21-14-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-13H,14H2,(H,19,20)
InChIKeyYGWPDKJSXDOZDB-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
CID 13313469
4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid
CID 59417249
2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid
CID 11443978
4-phenylmethoxybenzoic acid
CID 68896574
phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 19869999
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid
CID 139997179
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone
CID 19870024
4-(fluoromethoxy)benzoic acid
CID 21180271
benzene;4-prop-2-enoxybenzoic acid
CID 174857047

Frequently Asked Questions

What is the IUPAC name of 4-(5-phenylpenta-2,4-diynoxy)benzoic acid?
The IUPAC name of 4-(5-phenylpenta-2,4-diynoxy)benzoic acid (CID 18935882) is 4-(5-phenylpenta-2,4-diynoxy)benzoic acid.
What is the SMILES notation for 4-(5-phenylpenta-2,4-diynoxy)benzoic acid?
The canonical SMILES for 4-(5-phenylpenta-2,4-diynoxy)benzoic acid is O=C(O)c1ccc(OCC#CC#Cc2ccccc2)cc1.
What is the InChIKey of 4-(5-phenylpenta-2,4-diynoxy)benzoic acid?
The InChIKey is YGWPDKJSXDOZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O3/c19-18(20)16-10-12-17(13-11-16)21-14-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-13H,14H2,(H,19,20).
What are the key properties of 4-(5-phenylpenta-2,4-diynoxy)benzoic acid?
4-(5-phenylpenta-2,4-diynoxy)benzoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenylpenta-2,4-diynoxy)benzoic acid is sourced from PubChem (CID 18935882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).