2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid

C28H26Cl2FNO5 — CID 19073585

About 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid

2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (PubChem CID 19073585) has the molecular formula C28H26Cl2FNO5 and a molecular weight of 546.42 g/mol. Its IUPAC name is 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
• PubChem CID: 19073585
• Molecular Formula: C28H26Cl2FNO5
• Molecular Weight: 546.42 g/mol
• Exact Mass: 545.12
• IUPAC Name: 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
• SMILES: CC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
• InChI: InChI=1S/C28H26Cl2FNO5/c1-16(32-26(33)14-20(28(36)37)15-27(34)35)22(11-17-7-10-23(29)24(30)12-17)19-8-9-21(25(31)13-19)18-5-3-2-4-6-18/h2-10,12-13,16,20,22H,11,14-15H2,1H3,(H,32,33)(H,34,35)(H,36,37)
• InChIKey: NBRLADMQSZWKGO-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.42
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?

The IUPAC name of 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (CID 19073585) is 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.

What is the SMILES notation for 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?

The canonical SMILES for 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is CC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1.

What is the InChIKey of 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?

The InChIKey is NBRLADMQSZWKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FNO5/c1-16(32-26(33)14-20(28(36)37)15-27(34)35)22(11-17-7-10-23(29)24(30)12-17)19-8-9-21(25(31)13-19)18-5-3-2-4-6-18/h2-10,12-13,16,20,22H,11,14-15H2,1H3,(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?

2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid has a molecular weight of 546.42 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 19073585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).