3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid

C30H28ClNO5 — CID 139882902

About 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid

3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid (PubChem CID 139882902) has the molecular formula C30H28ClNO5 and a molecular weight of 518.01 g/mol. Its IUPAC name is 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid
• PubChem CID: 139882902
• Molecular Formula: C30H28ClNO5
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.17
• IUPAC Name: 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid
• SMILES: O=C(O)C(Cc1ccc(OCCNC(=O)C2(Cl)C=CC(c3ccccc3)=CC2)cc1)Oc1ccccc1
• InChI: InChI=1S/C30H28ClNO5/c31-30(17-15-24(16-18-30)23-7-3-1-4-8-23)29(35)32-19-20-36-25-13-11-22(12-14-25)21-27(28(33)34)37-26-9-5-2-6-10-26/h1-17,27H,18-21H2,(H,32,35)(H,33,34)
• InChIKey: CYLPPMZTADBLFQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid (CID 139882902) is 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid is O=C(O)C(Cc1ccc(OCCNC(=O)C2(Cl)C=CC(c3ccccc3)=CC2)cc1)Oc1ccccc1.

What is the InChIKey of 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid?

The InChIKey is CYLPPMZTADBLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO5/c31-30(17-15-24(16-18-30)23-7-3-1-4-8-23)29(35)32-19-20-36-25-13-11-22(12-14-25)21-27(28(33)34)37-26-9-5-2-6-10-26/h1-17,27H,18-21H2,(H,32,35)(H,33,34).

What are the key properties of 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid?

3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid has a molecular weight of 518.01 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(1-chloro-4-phenylcyclohexa-2,4-diene-1-carbonyl)amino]ethoxy]phenyl]-2-phenoxypropanoic acid is sourced from PubChem (CID 139882902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).