[6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

C37H43ClN2O12 — CID 54707160

About [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

[6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 54707160) has the molecular formula C37H43ClN2O12 and a molecular weight of 743.21 g/mol. Its IUPAC name is [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 54707160
• Molecular Formula: C37H43ClN2O12
• Molecular Weight: 743.21 g/mol
• Exact Mass: 742.25
• IUPAC Name: [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• SMILES: COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(OCCO)c(CCC(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
• InChI: InChI=1S/C37H43ClN2O12/c1-18(2)7-9-20-17-21(10-13-24(20)48-16-15-41)33(44)40-27-28(42)22-11-14-25(26(38)30(22)50-35(27)46)49-36-29(43)31(32(47-6)37(4,5)52-36)51-34(45)23-12-8-19(3)39-23/h8,10-14,17-18,29,31-32,36,39,41-43H,7,9,15-16H2,1-6H3,(H,40,44)
• InChIKey: AFICQXAJIQCCLU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 199.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.21
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 54707160) is [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(OCCO)c(CCC(C)C)c4)c(=O)oc3c2Cl)OC1(C)C.

What is the InChIKey of [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is AFICQXAJIQCCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN2O12/c1-18(2)7-9-20-17-21(10-13-24(20)48-16-15-41)33(44)40-27-28(42)22-11-14-25(26(38)30(22)50-35(27)46)49-36-29(43)31(32(47-6)37(4,5)52-36)51-34(45)23-12-8-19(3)39-23/h8,10-14,17-18,29,31-32,36,39,41-43H,7,9,15-16H2,1-6H3,(H,40,44).

What are the key properties of [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

[6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 743.21 g/mol, XLogP of 5.12, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[8-chloro-4-hydroxy-3-[[4-(2-hydroxyethoxy)-3-(3-methylbutyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54707160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).