[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C29H22ClNO8 — CID 21001603

About [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 21001603) has the molecular formula C29H22ClNO8 and a molecular weight of 547.95 g/mol. Its IUPAC name is [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 21001603
• Molecular Formula: C29H22ClNO8
• Molecular Weight: 547.95 g/mol
• Exact Mass: 547.10
• IUPAC Name: [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
• SMILES: COc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
• InChI: InChI=1S/C29H22ClNO8/c1-15-12-22-19(14-20(15)30)25(33)27(26(38-22)16-8-9-21(36-2)23(13-16)37-3)39-24(32)10-11-31-28(34)17-6-4-5-7-18(17)29(31)35/h4-9,12-14H,10-11H2,1-3H3
• InChIKey: BHDFYTYERMHQBG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 112.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?

The IUPAC name of [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 21001603) is [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

What is the SMILES notation for [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?

The canonical SMILES for [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate is COc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC.

What is the InChIKey of [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?

The InChIKey is BHDFYTYERMHQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO8/c1-15-12-22-19(14-20(15)30)25(33)27(26(38-22)16-8-9-21(36-2)23(13-16)37-3)39-24(32)10-11-31-28(34)17-6-4-5-7-18(17)29(31)35/h4-9,12-14H,10-11H2,1-3H3.

What are the key properties of [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?

[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 547.95 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 21001603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).