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

C34H27Cl2FN2O6 — CID 19129911

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

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (PubChem CID 19129911) has the molecular formula C34H27Cl2FN2O6 and a molecular weight of 649.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• PubChem CID: 19129911
• Molecular Formula: C34H27Cl2FN2O6
• Molecular Weight: 649.50 g/mol
• Exact Mass: 648.12
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• SMILES: CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1Cl
• InChI: InChI=1S/C34H27Cl2FN2O6/c1-3-12-42-32-26(35)13-21(14-27(32)36)34(40)44-23-9-10-24-29(16-23)45-33(39)25(17-38)31(24)20-6-11-28(30(15-20)41-2)43-18-19-4-7-22(37)8-5-19/h4-11,13-16,31H,3,12,18,39H2,1-2H3
• InChIKey: BOCNRCZXVMVKAL-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.50
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (CID 19129911) is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1Cl.

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

The InChIKey is BOCNRCZXVMVKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2FN2O6/c1-3-12-42-32-26(35)13-21(14-27(32)36)34(40)44-23-9-10-24-29(16-23)45-33(39)25(17-38)31(24)20-6-11-28(30(15-20)41-2)43-18-19-4-7-22(37)8-5-19/h4-11,13-16,31H,3,12,18,39H2,1-2H3.

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

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate has a molecular weight of 649.50 g/mol, XLogP of 7.95, 10 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-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is sourced from PubChem (CID 19129911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).