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

C33H24Cl4N2O5 — CID 19129791

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

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (PubChem CID 19129791) has the molecular formula C33H24Cl4N2O5 and a molecular weight of 670.38 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• PubChem CID: 19129791
• Molecular Formula: C33H24Cl4N2O5
• Molecular Weight: 670.38 g/mol
• Exact Mass: 668.04
• IUPAC Name: [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• SMILES: CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1Cl
• InChI: InChI=1S/C33H24Cl4N2O5/c1-2-10-41-31-27(36)12-20(13-28(31)37)33(40)43-23-8-9-24-29(15-23)44-32(39)25(16-38)30(24)18-4-3-5-22(11-18)42-17-19-6-7-21(34)14-26(19)35/h3-9,11-15,30H,2,10,17,39H2,1H3
• InChIKey: XSHPPURHIMKYFJ-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.38
LogP ≤ 5	9.11
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-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (CID 19129791) is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1Cl.

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

The InChIKey is XSHPPURHIMKYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl4N2O5/c1-2-10-41-31-27(36)12-20(13-28(31)37)33(40)43-23-8-9-24-29(15-23)44-32(39)25(16-38)30(24)18-4-3-5-22(11-18)42-17-19-6-7-21(34)14-26(19)35/h3-9,11-15,30H,2,10,17,39H2,1H3.

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

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate has a molecular weight of 670.38 g/mol, XLogP of 9.11, 9 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-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is sourced from PubChem (CID 19129791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).