2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C29H27N3O4 — CID 166111348

About 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166111348) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• PubChem CID: 166111348
• Molecular Formula: C29H27N3O4
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.20
• IUPAC Name: 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• SMILES: C/N=C/C(=C\N)c1cccc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)O)c3o2)c1
• InChI: InChI=1S/C29H27N3O4/c1-17-11-23(18(2)32-25-10-5-4-9-22(25)29(34)35)28-24(12-17)26(33)14-27(36-28)20-8-6-7-19(13-20)21(15-30)16-31-3/h4-16,18,32H,30H2,1-3H3,(H,34,35)/b21-15+,31-16+
• InChIKey: SRHIDKACBXTFGE-ARMOGFOASA-N
• XLogP: 5.64
• TPSA: 117.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166111348) is 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is C/N=C/C(=C\N)c1cccc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)O)c3o2)c1.

What is the InChIKey of 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The InChIKey is SRHIDKACBXTFGE-ARMOGFOASA-N. The full InChI is InChI=1S/C29H27N3O4/c1-17-11-23(18(2)32-25-10-5-4-9-22(25)29(34)35)28-24(12-17)26(33)14-27(36-28)20-8-6-7-19(13-20)21(15-30)16-31-3/h4-16,18,32H,30H2,1-3H3,(H,34,35)/b21-15+,31-16+.

What are the key properties of 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 481.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166111348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).