[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate

C27H22Cl2N2O5 — CID 19128039

About [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate

[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (PubChem CID 19128039) has the molecular formula C27H22Cl2N2O5 and a molecular weight of 525.39 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• PubChem CID: 19128039
• Molecular Formula: C27H22Cl2N2O5
• Molecular Weight: 525.39 g/mol
• Exact Mass: 524.09
• IUPAC Name: [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• SMILES: CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OC)cc2)cc1Cl
• InChI: InChI=1S/C27H22Cl2N2O5/c1-3-10-34-25-21(28)11-16(12-22(25)29)27(32)35-18-8-9-19-23(13-18)36-26(31)20(14-30)24(19)15-4-6-17(33-2)7-5-15/h4-9,11-13,24H,3,10,31H2,1-2H3
• InChIKey: FALFGVVPSSMEEM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.39
LogP ≤ 5	6.23
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-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (CID 19128039) is [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OC)cc2)cc1Cl.

What is the InChIKey of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?

The InChIKey is FALFGVVPSSMEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5/c1-3-10-34-25-21(28)11-16(12-22(25)29)27(32)35-18-8-9-19-23(13-18)36-26(31)20(14-30)24(19)15-4-6-17(33-2)7-5-15/h4-9,11-13,24H,3,10,31H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?

[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate has a molecular weight of 525.39 g/mol, XLogP of 6.23, 7 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-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is sourced from PubChem (CID 19128039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).