2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid

C39H43ClN4O5 — CID 169102371

About 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid

2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid (PubChem CID 169102371) has the molecular formula C39H43ClN4O5 and a molecular weight of 683.25 g/mol. Its IUPAC name is 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid
• PubChem CID: 169102371
• Molecular Formula: C39H43ClN4O5
• Molecular Weight: 683.25 g/mol
• Exact Mass: 682.29
• IUPAC Name: 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid
• SMILES: Cc1c(COc2ccc3c(c2)OCCC3N(C)CC(=O)O)cccc1-c1cccc(-c2nc3cc(CNCCN(C)C)cc(Cl)c3o2)c1C
• InChI: InChI=1S/C39H43ClN4O5/c1-24-27(23-48-28-12-13-32-35(44(5)22-37(45)46)14-17-47-36(32)20-28)8-6-9-29(24)30-10-7-11-31(25(30)2)39-42-34-19-26(18-33(40)38(34)49-39)21-41-15-16-43(3)4/h6-13,18-20,35,41H,14-17,21-23H2,1-5H3,(H,45,46)
• InChIKey: GCIKEGTWQXFQQA-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 100.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.25
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid?

The IUPAC name of 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid (CID 169102371) is 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid?

The canonical SMILES for 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid is Cc1c(COc2ccc3c(c2)OCCC3N(C)CC(=O)O)cccc1-c1cccc(-c2nc3cc(CNCCN(C)C)cc(Cl)c3o2)c1C.

What is the InChIKey of 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid?

The InChIKey is GCIKEGTWQXFQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClN4O5/c1-24-27(23-48-28-12-13-32-35(44(5)22-37(45)46)14-17-47-36(32)20-28)8-6-9-29(24)30-10-7-11-31(25(30)2)39-42-34-19-26(18-33(40)38(34)49-39)21-41-15-16-43(3)4/h6-13,18-20,35,41H,14-17,21-23H2,1-5H3,(H,45,46).

What are the key properties of 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid?

2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid has a molecular weight of 683.25 g/mol, XLogP of 7.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[[3-[3-[7-chloro-5-[[2-(dimethylamino)ethylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 169102371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).