2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid

C28H29ClFNO5 — CID 172605040

About 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid

2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid (PubChem CID 172605040) has the molecular formula C28H29ClFNO5 and a molecular weight of 513.99 g/mol. Its IUPAC name is 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid
• PubChem CID: 172605040
• Molecular Formula: C28H29ClFNO5
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.17
• IUPAC Name: 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid
• SMILES: COCCOc1ccc(C(=O)O)c(-c2cc(C(CNCC(C)(C)O)c3cc#ccc3)ccc2Cl)c1F
• InChI: InChI=1S/C28H29ClFNO5/c1-28(2,34)17-31-16-22(18-7-5-4-6-8-18)19-9-11-23(29)21(15-19)25-20(27(32)33)10-12-24(26(25)30)36-14-13-35-3/h5,7-12,15,22,31,34H,13-14,16-17H2,1-3H3,(H,32,33)
• InChIKey: UGPNIIVXOIXBAF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid?

The IUPAC name of 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid (CID 172605040) is 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid.

What is the SMILES notation for 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid?

The canonical SMILES for 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid is COCCOc1ccc(C(=O)O)c(-c2cc(C(CNCC(C)(C)O)c3cc#ccc3)ccc2Cl)c1F.

What is the InChIKey of 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid?

The InChIKey is UGPNIIVXOIXBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO5/c1-28(2,34)17-31-16-22(18-7-5-4-6-8-18)19-9-11-23(29)21(15-19)25-20(27(32)33)10-12-24(26(25)30)36-14-13-35-3/h5,7-12,15,22,31,34H,13-14,16-17H2,1-3H3,(H,32,33).

What are the key properties of 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid?

2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid has a molecular weight of 513.99 g/mol, XLogP of 4.96, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 172605040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).