[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C35H30N2O6 — CID 19126968

About [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 19126968) has the molecular formula C35H30N2O6 and a molecular weight of 574.63 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 19126968
• Molecular Formula: C35H30N2O6
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.21
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(C)cc3)c(OC)c2)cc1
• InChI: InChI=1S/C35H30N2O6/c1-22-4-6-24(7-5-22)21-41-30-16-11-25(18-32(30)40-3)34-28-15-14-27(19-31(28)43-35(37)29(34)20-36)42-33(38)17-10-23-8-12-26(39-2)13-9-23/h4-19,34H,21,37H2,1-3H3/b17-10+
• InChIKey: VGQUOOLYKCSDQD-LICLKQGHSA-N
• XLogP: 6.43
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 19126968) is [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=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] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is VGQUOOLYKCSDQD-LICLKQGHSA-N. The full InChI is InChI=1S/C35H30N2O6/c1-22-4-6-24(7-5-22)21-41-30-16-11-25(18-32(30)40-3)34-28-15-14-27(19-31(28)43-35(37)29(34)20-36)42-33(38)17-10-23-8-12-26(39-2)13-9-23/h4-19,34H,21,37H2,1-3H3/b17-10+.

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

[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 574.63 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19126968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).