(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate

C21H14Cl2O4 — CID 19177693

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate (PubChem CID 19177693) has the molecular formula C21H14Cl2O4 and a molecular weight of 401.25 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
• PubChem CID: 19177693
• Molecular Formula: C21H14Cl2O4
• Molecular Weight: 401.25 g/mol
• Exact Mass: 400.03
• IUPAC Name: (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1c(Cl)cccc1Cl)Oc1ccc2c3c(c(=O)oc2c1)CCC3
• InChI: InChI=1S/C21H14Cl2O4/c22-17-5-2-6-18(23)16(17)9-10-20(24)26-12-7-8-14-13-3-1-4-15(13)21(25)27-19(14)11-12/h2,5-11H,1,3-4H2/b10-9+
• InChIKey: OHKZYDIFSQZNIX-MDZDMXLPSA-N
• XLogP: 5.21
• TPSA: 56.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.25
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate?

The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate (CID 19177693) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate.

What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate?

The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate is O=C(/C=C/c1c(Cl)cccc1Cl)Oc1ccc2c3c(c(=O)oc2c1)CCC3.

What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate?

The InChIKey is OHKZYDIFSQZNIX-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H14Cl2O4/c22-17-5-2-6-18(23)16(17)9-10-20(24)26-12-7-8-14-13-3-1-4-15(13)21(25)27-19(14)11-12/h2,5-11H,1,3-4H2/b10-9+.

What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate?

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate has a molecular weight of 401.25 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 19177693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).