3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid

C23H25ClO4 — CID 142193223

IUPAC3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1cc(Cl)ccc1C#CC(C)(O)c1cccc(CC(OC(C)C)C(=O)O)c1
InChIInChI=1S/C23H25ClO4/c1-15(2)28-21(22(25)26)14-17-6-5-7-19(13-17)23(4,27)11-10-18-8-9-20(24)12-16(18)3/h5-9,12-13,15,21,27H,14H2,1-4H3,(H,25,26)
InChIKeyJCRPOHXPZICOGT-UHFFFAOYSA-N
MW400.90 g/mol
LogP4.33
Rot. Bonds6

About 3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid

3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 142193223) has the molecular formula C23H25ClO4 and a molecular weight of 400.90 g/mol. Its IUPAC name is 3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID142193223
Molecular FormulaC23H25ClO4
Molecular Weight400.90 g/mol
Exact Mass400.14
IUPAC Name3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCc1cc(Cl)ccc1C#CC(C)(O)c1cccc(CC(OC(C)C)C(=O)O)c1
InChIInChI=1S/C23H25ClO4/c1-15(2)28-21(22(25)26)14-17-6-5-7-19(13-17)23(4,27)11-10-18-8-9-20(24)12-16(18)3/h5-9,12-13,15,21,27H,14H2,1-4H3,(H,25,26)
InChIKeyJCRPOHXPZICOGT-UHFFFAOYSA-N
XLogP4.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid (CID 142193223) is 3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid is Cc1cc(Cl)ccc1C#CC(C)(O)c1cccc(CC(OC(C)C)C(=O)O)c1.
What is the InChIKey of 3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is JCRPOHXPZICOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO4/c1-15(2)28-21(22(25)26)14-17-6-5-7-19(13-17)23(4,27)11-10-18-8-9-20(24)12-16(18)3/h5-9,12-13,15,21,27H,14H2,1-4H3,(H,25,26).
What are the key properties of 3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 400.90 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-chloro-2-methylphenyl)-2-hydroxybut-3-yn-2-yl]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 142193223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).