[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate

C27H20ClNO8 — CID 21001602

About [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate

[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 21001602) has the molecular formula C27H20ClNO8 and a molecular weight of 521.91 g/mol. Its IUPAC name is [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate
• PubChem CID: 21001602
• Molecular Formula: C27H20ClNO8
• Molecular Weight: 521.91 g/mol
• Exact Mass: 521.09
• IUPAC Name: [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate
• SMILES: COc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OC(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1OC
• InChI: InChI=1S/C27H20ClNO8/c1-15-11-22-19(14-20(15)28)25(31)27(26(36-22)17-8-9-21(34-2)23(13-17)35-3)37-24(30)10-7-16-5-4-6-18(12-16)29(32)33/h4-14H,1-3H3/b10-7-
• InChIKey: IPSHNKXSORIBLB-YFHOEESVSA-N
• XLogP: 5.97
• TPSA: 118.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.91
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate?

The IUPAC name of [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate (CID 21001602) is [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate?

The canonical SMILES for [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate is COc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OC(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1OC.

What is the InChIKey of [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate?

The InChIKey is IPSHNKXSORIBLB-YFHOEESVSA-N. The full InChI is InChI=1S/C27H20ClNO8/c1-15-11-22-19(14-20(15)28)25(31)27(26(36-22)17-8-9-21(34-2)23(13-17)35-3)37-24(30)10-7-16-5-4-6-18(12-16)29(32)33/h4-14H,1-3H3/b10-7-.

What are the key properties of [6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate?

[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 521.91 g/mol, XLogP of 5.97, 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] (Z)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 21001602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).