2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C27H16ClF3N2O4 — CID 146595140

About 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 146595140) has the molecular formula C27H16ClF3N2O4 and a molecular weight of 524.88 g/mol. Its IUPAC name is 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 146595140
• Molecular Formula: C27H16ClF3N2O4
• Molecular Weight: 524.88 g/mol
• Exact Mass: 524.08
• IUPAC Name: 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H16ClF3N2O4/c1-35-20-9-7-14(10-16(20)13-6-8-19(28)18(11-13)27(29,30)31)22-17(12-32)25(33)37-24-15-4-2-3-5-21(15)36-26(34)23(22)24/h2-11,22H,33H2,1H3
• InChIKey: TWPWWKPLAGOZBH-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.88
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 146595140) is 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1-c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is TWPWWKPLAGOZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF3N2O4/c1-35-20-9-7-14(10-16(20)13-6-8-19(28)18(11-13)27(29,30)31)22-17(12-32)25(33)37-24-15-4-2-3-5-21(15)36-26(34)23(22)24/h2-11,22H,33H2,1H3.

What are the key properties of 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 524.88 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 146595140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).