4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid

C30H35NO5 — CID 139610029

About 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid

4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid (PubChem CID 139610029) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid
• PubChem CID: 139610029
• Molecular Formula: C30H35NO5
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.25
• IUPAC Name: 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid
• SMILES: Cc1c(NC(=O)c2ccccc2OCCCC(=O)O)ccc(OC(C)c2ccc(C(C)C)cc2)c1C
• InChI: InChI=1S/C30H35NO5/c1-19(2)23-12-14-24(15-13-23)22(5)36-27-17-16-26(20(3)21(27)4)31-30(34)25-9-6-7-10-28(25)35-18-8-11-29(32)33/h6-7,9-10,12-17,19,22H,8,11,18H2,1-5H3,(H,31,34)(H,32,33)
• InChIKey: NHQQANQTZCGCHK-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid?

The IUPAC name of 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid (CID 139610029) is 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid is Cc1c(NC(=O)c2ccccc2OCCCC(=O)O)ccc(OC(C)c2ccc(C(C)C)cc2)c1C.

What is the InChIKey of 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid?

The InChIKey is NHQQANQTZCGCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-19(2)23-12-14-24(15-13-23)22(5)36-27-17-16-26(20(3)21(27)4)31-30(34)25-9-6-7-10-28(25)35-18-8-11-29(32)33/h6-7,9-10,12-17,19,22H,8,11,18H2,1-5H3,(H,31,34)(H,32,33).

What are the key properties of 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid?

4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid has a molecular weight of 489.61 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2,3-dimethyl-4-[1-(4-propan-2-ylphenyl)ethoxy]phenyl]carbamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 139610029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).