2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H32ClNO4S — CID 78137406

About 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78137406) has the molecular formula C32H32ClNO4S and a molecular weight of 562.13 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 78137406
• Molecular Formula: C32H32ClNO4S
• Molecular Weight: 562.13 g/mol
• Exact Mass: 561.17
• IUPAC Name: 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c(C(C)(O)C#Cc2ccc3cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c4ccc(Cl)cc4)c3c2)s1
• InChI: InChI=1S/C32H32ClNO4S/c1-18-16-23-9-8-21(14-15-32(7,37)29-19(2)34-20(3)39-29)17-25(23)27(22-10-12-24(33)13-11-22)26(18)28(30(35)36)38-31(4,5)6/h8-13,16-17,28,37H,1-7H3,(H,35,36)
• InChIKey: FHUXUEWOFRWBDA-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.13
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78137406) is 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(C)(O)C#Cc2ccc3cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c4ccc(Cl)cc4)c3c2)s1.

What is the InChIKey of 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is FHUXUEWOFRWBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClNO4S/c1-18-16-23-9-8-21(14-15-32(7,37)29-19(2)34-20(3)39-29)17-25(23)27(22-10-12-24(33)13-11-22)26(18)28(30(35)36)38-31(4,5)6/h8-13,16-17,28,37H,1-7H3,(H,35,36).

What are the key properties of 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 562.13 g/mol, XLogP of 7.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorophenyl)-7-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-3-hydroxybut-1-ynyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78137406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).