[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate

C34H29FN2O5 — CID 19126179

About [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate (PubChem CID 19126179) has the molecular formula C34H29FN2O5 and a molecular weight of 564.61 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate
• PubChem CID: 19126179
• Molecular Formula: C34H29FN2O5
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.21
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate
• SMILES: CCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3F)cc2)cc1
• InChI: InChI=1S/C34H29FN2O5/c1-2-3-18-39-25-14-10-23(11-15-25)34(38)41-27-16-17-28-31(19-27)42-33(37)29(20-36)32(28)22-8-12-26(13-9-22)40-21-24-6-4-5-7-30(24)35/h4-17,19,32H,2-3,18,21,37H2,1H3
• InChIKey: ATNGGUPFHQZKLB-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate (CID 19126179) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3F)cc2)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate?

The InChIKey is ATNGGUPFHQZKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN2O5/c1-2-3-18-39-25-14-10-23(11-15-25)34(38)41-27-16-17-28-31(19-27)42-33(37)29(20-36)32(28)22-8-12-26(13-9-22)40-21-24-6-4-5-7-30(24)35/h4-17,19,32H,2-3,18,21,37H2,1H3.

What are the key properties of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate?

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate has a molecular weight of 564.61 g/mol, XLogP of 7.02, 10 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-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate is sourced from PubChem (CID 19126179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).