[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate

C31H23ClN2O4 — CID 19126519

About [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate (PubChem CID 19126519) has the molecular formula C31H23ClN2O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate
• PubChem CID: 19126519
• Molecular Formula: C31H23ClN2O4
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.13
• IUPAC Name: [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate
• SMILES: Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5cccc(Cl)c5)ccc43)c2)cc1
• InChI: InChI=1S/C31H23ClN2O4/c1-19-8-10-20(11-9-19)18-36-24-7-3-4-21(15-24)29-26-13-12-25(16-28(26)38-30(34)27(29)17-33)37-31(35)22-5-2-6-23(32)14-22/h2-16,29H,18,34H2,1H3
• InChIKey: MKQJEFLETKXLEZ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate (CID 19126519) is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate?

The canonical SMILES for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate is Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5cccc(Cl)c5)ccc43)c2)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate?

The InChIKey is MKQJEFLETKXLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN2O4/c1-19-8-10-20(11-9-19)18-36-24-7-3-4-21(15-24)29-26-13-12-25(16-28(26)38-30(34)27(29)17-33)37-31(35)22-5-2-6-23(32)14-22/h2-16,29H,18,34H2,1H3.

What are the key properties of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate?

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate has a molecular weight of 522.99 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate is sourced from PubChem (CID 19126519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).