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

C35H29Cl2FN2O6 — CID 19129888

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (PubChem CID 19129888) has the molecular formula C35H29Cl2FN2O6 and a molecular weight of 663.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• PubChem CID: 19129888
• Molecular Formula: C35H29Cl2FN2O6
• Molecular Weight: 663.53 g/mol
• Exact Mass: 662.14
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
• SMILES: CCCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3F)c(OC)c2)cc1Cl
• InChI: InChI=1S/C35H29Cl2FN2O6/c1-3-4-13-43-33-26(36)14-22(15-27(33)37)35(41)45-23-10-11-24-30(17-23)46-34(40)25(18-39)32(24)20-9-12-29(31(16-20)42-2)44-19-21-7-5-6-8-28(21)38/h5-12,14-17,32H,3-4,13,19,40H2,1-2H3
• InChIKey: RBQXPAYWQIZPLL-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.53
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate (CID 19129888) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate is CCCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3F)c(OC)c2)cc1Cl.

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

The InChIKey is RBQXPAYWQIZPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Cl2FN2O6/c1-3-4-13-43-33-26(36)14-22(15-27(33)37)35(41)45-23-10-11-24-30(17-23)46-34(40)25(18-39)32(24)20-9-12-29(31(16-20)42-2)44-19-21-7-5-6-8-28(21)38/h5-12,14-17,32H,3-4,13,19,40H2,1-2H3.

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate has a molecular weight of 663.53 g/mol, XLogP of 8.34, 11 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-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate is sourced from PubChem (CID 19129888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).