methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C26H22Cl2N2O7 — CID 90739050

About methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 90739050) has the molecular formula C26H22Cl2N2O7 and a molecular weight of 545.38 g/mol. Its IUPAC name is methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• PubChem CID: 90739050
• Molecular Formula: C26H22Cl2N2O7
• Molecular Weight: 545.38 g/mol
• Exact Mass: 544.08
• IUPAC Name: methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• SMILES: COC(=O)C1CCOc2cc(Oc3ccc(C(=O)N(Cl)CCc4ccccc4)cc3[N+](=O)[O-])c(Cl)cc21
• InChI: InChI=1S/C26H22Cl2N2O7/c1-35-26(32)18-10-12-36-23-15-24(20(27)14-19(18)23)37-22-8-7-17(13-21(22)30(33)34)25(31)29(28)11-9-16-5-3-2-4-6-16/h2-8,13-15,18H,9-12H2,1H3
• InChIKey: OBQYNTYBOUZQTQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 108.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.38
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', '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 methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The IUPAC name of methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 90739050) is methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

What is the SMILES notation for methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The canonical SMILES for methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is COC(=O)C1CCOc2cc(Oc3ccc(C(=O)N(Cl)CCc4ccccc4)cc3[N+](=O)[O-])c(Cl)cc21.

What is the InChIKey of methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The InChIKey is OBQYNTYBOUZQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O7/c1-35-26(32)18-10-12-36-23-15-24(20(27)14-19(18)23)37-22-8-7-17(13-21(22)30(33)34)25(31)29(28)11-9-16-5-3-2-4-6-16/h2-8,13-15,18H,9-12H2,1H3.

What are the key properties of methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 545.38 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]-2-nitrophenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 90739050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).