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

C34H30N2O7 — CID 19126972

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

[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate (PubChem CID 19126972) has the molecular formula C34H30N2O7 and a molecular weight of 578.62 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
• PubChem CID: 19126972
• Molecular Formula: C34H30N2O7
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.21
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
• SMILES: COc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(C)cc3)c(OC)c2)cc1
• InChI: InChI=1S/C34H30N2O7/c1-21-4-6-22(7-5-21)19-41-29-15-8-23(16-31(29)39-3)33-27-14-13-26(17-30(27)43-34(36)28(33)18-35)42-32(37)20-40-25-11-9-24(38-2)10-12-25/h4-17,33H,19-20,36H2,1-3H3
• InChIKey: JBVWVDMEZFFNON-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 122.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate (CID 19126972) is [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate is COc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(C)cc3)c(OC)c2)cc1.

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

The InChIKey is JBVWVDMEZFFNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O7/c1-21-4-6-22(7-5-21)19-41-29-15-8-23(16-31(29)39-3)33-27-14-13-26(17-30(27)43-34(36)28(33)18-35)42-32(37)20-40-25-11-9-24(38-2)10-12-25/h4-17,33H,19-20,36H2,1-3H3.

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

[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate has a molecular weight of 578.62 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate is sourced from PubChem (CID 19126972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).