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

C29H27ClN2O5 — CID 19123403

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

[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate (PubChem CID 19123403) has the molecular formula C29H27ClN2O5 and a molecular weight of 519.00 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate
• PubChem CID: 19123403
• Molecular Formula: C29H27ClN2O5
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.16
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C29H27ClN2O5/c1-17(2)11-12-35-24-10-7-18(14-26(24)34-3)27-22-9-8-21(15-25(22)37-28(32)23(27)16-31)36-29(33)19-5-4-6-20(30)13-19/h4-10,13-15,17,27H,11-12,32H2,1-3H3
• InChIKey: SFXKNKCAMJSMCN-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate (CID 19123403) is [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(Cl)c4)ccc32)ccc1OCCC(C)C.

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

The InChIKey is SFXKNKCAMJSMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O5/c1-17(2)11-12-35-24-10-7-18(14-26(24)34-3)27-22-9-8-21(15-25(22)37-28(32)23(27)16-31)36-29(33)19-5-4-6-20(30)13-19/h4-10,13-15,17,27H,11-12,32H2,1-3H3.

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

[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate has a molecular weight of 519.00 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 3-chlorobenzoate is sourced from PubChem (CID 19123403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).