4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid

C31H35ClN4O7 — CID 20738273

About 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid

4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid (PubChem CID 20738273) has the molecular formula C31H35ClN4O7 and a molecular weight of 611.10 g/mol. Its IUPAC name is 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid
• PubChem CID: 20738273
• Molecular Formula: C31H35ClN4O7
• Molecular Weight: 611.10 g/mol
• Exact Mass: 610.22
• IUPAC Name: 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid
• SMILES: COc1cc(CC(=O)N(CCOc2ccc(C(=O)O)cc2)CCN2CCOCC2)ccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C31H35ClN4O7/c1-41-28-20-22(6-11-27(28)34-31(40)33-26-5-3-2-4-25(26)32)21-29(37)36(13-12-35-14-17-42-18-15-35)16-19-43-24-9-7-23(8-10-24)30(38)39/h2-11,20H,12-19,21H2,1H3,(H,38,39)(H2,33,34,40)
• InChIKey: UCYZPMLZTMFYKL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.10
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid (CID 20738273) is 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid.

What is the SMILES notation for 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid?

The canonical SMILES for 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid is COc1cc(CC(=O)N(CCOc2ccc(C(=O)O)cc2)CCN2CCOCC2)ccc1NC(=O)Nc1ccccc1Cl.

What is the InChIKey of 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid?

The InChIKey is UCYZPMLZTMFYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O7/c1-41-28-20-22(6-11-27(28)34-31(40)33-26-5-3-2-4-25(26)32)21-29(37)36(13-12-35-14-17-42-18-15-35)16-19-43-24-9-7-23(8-10-24)30(38)39/h2-11,20H,12-19,21H2,1H3,(H,38,39)(H2,33,34,40).

What are the key properties of 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid?

4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid has a molecular weight of 611.10 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 20738273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).