5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid

C19H18O4 — CID 19878798

IUPAC5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid
SMILESCOc1ccc(C#CCC(Oc2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C19H18O4/c1-14-6-10-17(11-7-14)23-18(19(20)21)5-3-4-15-8-12-16(22-2)13-9-15/h6-13,18H,5H2,1-2H3,(H,20,21)
InChIKeyASPKMMGMMVHZRR-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.28
Rot. Bonds5

About 5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid

5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid (PubChem CID 19878798) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid
PubChem CID19878798
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid
SMILESCOc1ccc(C#CCC(Oc2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C19H18O4/c1-14-6-10-17(11-7-14)23-18(19(20)21)5-3-4-15-8-12-16(22-2)13-9-15/h6-13,18H,5H2,1-2H3,(H,20,21)
InChIKeyASPKMMGMMVHZRR-UHFFFAOYSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid
CID 23047837
(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525673
4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid
CID 68860074
(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100528002
1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 145128070
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549683
(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549442
(2S)-2-(4-methoxyphenoxy)butanoate
CID 7269180
carbon dioxide;(2S)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxypropanoic acid
CID 123814463

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid (CID 19878798) is 5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid is COc1ccc(C#CCC(Oc2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid?
The InChIKey is ASPKMMGMMVHZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-14-6-10-17(11-7-14)23-18(19(20)21)5-3-4-15-8-12-16(22-2)13-9-15/h6-13,18H,5H2,1-2H3,(H,20,21).
What are the key properties of 5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid?
5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid is sourced from PubChem (CID 19878798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).