3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile

C27H20N2O2 — CID 132837769

About 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile

3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 132837769) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

• Compound Name: 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile
• PubChem CID: 132837769
• Molecular Formula: C27H20N2O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.15
• IUPAC Name: 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile
• SMILES: COc1cccc(/C=C2\C=CC(C3C(C#N)=C(N)Oc4ccc5ccccc5c43)=C2)c1
• InChI: InChI=1S/C27H20N2O2/c1-30-21-7-4-5-17(15-21)13-18-9-10-20(14-18)25-23(16-28)27(29)31-24-12-11-19-6-2-3-8-22(19)26(24)25/h2-15,25H,29H2,1H3/b18-13+
• InChIKey: GHVSXAYNIDBCBW-QGOAFFKASA-N
• XLogP: 5.60
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile?

The IUPAC name of 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile (CID 132837769) is 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile.

What is the SMILES notation for 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile?

The canonical SMILES for 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile is COc1cccc(/C=C2\C=CC(C3C(C#N)=C(N)Oc4ccc5ccccc5c43)=C2)c1.

What is the InChIKey of 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile?

The InChIKey is GHVSXAYNIDBCBW-QGOAFFKASA-N. The full InChI is InChI=1S/C27H20N2O2/c1-30-21-7-4-5-17(15-21)13-18-9-10-20(14-18)25-23(16-28)27(29)31-24-12-11-19-6-2-3-8-22(19)26(24)25/h2-15,25H,29H2,1H3/b18-13+.

What are the key properties of 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile?

3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 404.47 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 132837769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).