3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one

C25H19ClINO5 — CID 51033545

About 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one

3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one (PubChem CID 51033545) has the molecular formula C25H19ClINO5 and a molecular weight of 575.79 g/mol. Its IUPAC name is 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one.

Molecular Properties

• Compound Name: 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one
• PubChem CID: 51033545
• Molecular Formula: C25H19ClINO5
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.00
• IUPAC Name: 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one
• SMILES: C=CCc1cccc2c1OC(c1ccc(OCc3ccccc3)c(I)c1)C(Cl)([N+](=O)[O-])C2=O
• InChI: InChI=1S/C25H19ClINO5/c1-2-7-17-10-6-11-19-22(17)33-24(25(26,23(19)29)28(30)31)18-12-13-21(20(27)14-18)32-15-16-8-4-3-5-9-16/h2-6,8-14,24H,1,7,15H2
• InChIKey: YLLFFWGGCIAOIT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 78.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one?

The IUPAC name of 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one (CID 51033545) is 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one.

What is the SMILES notation for 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one?

The canonical SMILES for 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one is C=CCc1cccc2c1OC(c1ccc(OCc3ccccc3)c(I)c1)C(Cl)([N+](=O)[O-])C2=O.

What is the InChIKey of 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one?

The InChIKey is YLLFFWGGCIAOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClINO5/c1-2-7-17-10-6-11-19-22(17)33-24(25(26,23(19)29)28(30)31)18-12-13-21(20(27)14-18)32-15-16-8-4-3-5-9-16/h2-6,8-14,24H,1,7,15H2.

What are the key properties of 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one?

3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one has a molecular weight of 575.79 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one is sourced from PubChem (CID 51033545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).