6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C33H41F2NO6 — CID 69259487

About 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69259487) has the molecular formula C33H41F2NO6 and a molecular weight of 585.69 g/mol. Its IUPAC name is 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
• PubChem CID: 69259487
• Molecular Formula: C33H41F2NO6
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.29
• IUPAC Name: 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
• SMILES: CCCCCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(CCOC2(C)C=CC=CC2C(=O)O)cc1OC
• InChI: InChI=1S/C33H41F2NO6/c1-4-5-6-7-10-18-36(22-25-13-14-26(34)21-28(25)35)31(37)23-41-29-15-12-24(20-30(29)40-3)16-19-42-33(2)17-9-8-11-27(33)32(38)39/h8-9,11-15,17,20-21,27H,4-7,10,16,18-19,22-23H2,1-3H3,(H,38,39)
• InChIKey: LWWUQOJVQZXGMC-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
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 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?

The IUPAC name of 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 69259487) is 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

What is the SMILES notation for 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?

The canonical SMILES for 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CCCCCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(CCOC2(C)C=CC=CC2C(=O)O)cc1OC.

What is the InChIKey of 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?

The InChIKey is LWWUQOJVQZXGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2NO6/c1-4-5-6-7-10-18-36(22-25-13-14-26(34)21-28(25)35)31(37)23-41-29-15-12-24(20-30(29)40-3)16-19-42-33(2)17-9-8-11-27(33)32(38)39/h8-9,11-15,17,20-21,27H,4-7,10,16,18-19,22-23H2,1-3H3,(H,38,39).

What are the key properties of 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid?

6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 585.69 g/mol, XLogP of 6.50, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69259487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).