2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid

C37H35Cl6F2N3O7 — CID 87883491

About 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid

2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 87883491) has the molecular formula C37H35Cl6F2N3O7 and a molecular weight of 884.41 g/mol. Its IUPAC name is 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid
• PubChem CID: 87883491
• Molecular Formula: C37H35Cl6F2N3O7
• Molecular Weight: 884.41 g/mol
• Exact Mass: 881.06
• IUPAC Name: 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid
• SMILES: CCCNc1cc(Cl)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1F.CCCNc1cc(Cl)cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1F
• InChI: InChI=1S/C19H18Cl3FN2O4.C18H17Cl3FNO3/c1-2-3-24-15-7-12(20)4-11(17(15)23)9-29-18-13(21)5-10(6-14(18)22)19(28)25-8-16(26)27;1-2-3-23-15-8-12(19)7-11(17(15)22)9-26-18-13(20)4-10(5-14(18)21)6-16(24)25/h4-7,24H,2-3,8-9H2,1H3,(H,25,28)(H,26,27);4-5,7-8,23H,2-3,6,9H2,1H3,(H,24,25)
• InChIKey: GTYXKDOMEUTJEP-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 146.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.41
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid (CID 87883491) is 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid is CCCNc1cc(Cl)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1F.CCCNc1cc(Cl)cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1F.

What is the InChIKey of 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid?

The InChIKey is GTYXKDOMEUTJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3FN2O4.C18H17Cl3FNO3/c1-2-3-24-15-7-12(20)4-11(17(15)23)9-29-18-13(21)5-10(6-14(18)22)19(28)25-8-16(26)27;1-2-3-23-15-8-12(19)7-11(17(15)22)9-26-18-13(20)4-10(5-14(18)21)6-16(24)25/h4-7,24H,2-3,8-9H2,1H3,(H,25,28)(H,26,27);4-5,7-8,23H,2-3,6,9H2,1H3,(H,24,25).

What are the key properties of 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid?

2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 884.41 g/mol, XLogP of 10.82, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 87883491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).