3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

C27H25F2NO5 — CID 21110667

About 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (PubChem CID 21110667) has the molecular formula C27H25F2NO5 and a molecular weight of 481.50 g/mol. Its IUPAC name is 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
• PubChem CID: 21110667
• Molecular Formula: C27H25F2NO5
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.17
• IUPAC Name: 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
• SMILES: Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(F)cc3F)c1)CCC2
• InChI: InChI=1S/C27H25F2NO5/c1-15-11-23(30-25(32)14-26(33)34)20-3-2-4-21(20)27(15)35-19-9-10-24(31)17(12-19)6-5-16-7-8-18(28)13-22(16)29/h7-13,31H,2-6,14H2,1H3,(H,30,32)(H,33,34)
• InChIKey: NDQVMFFAGUMNGI-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (CID 21110667) is 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CCc3ccc(F)cc3F)c1)CCC2.

What is the InChIKey of 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

The InChIKey is NDQVMFFAGUMNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO5/c1-15-11-23(30-25(32)14-26(33)34)20-3-2-4-21(20)27(15)35-19-9-10-24(31)17(12-19)6-5-16-7-8-18(28)13-22(16)29/h7-13,31H,2-6,14H2,1H3,(H,30,32)(H,33,34).

What are the key properties of 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?

3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 481.50 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3-[2-(2,4-difluorophenyl)ethyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 21110667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).