3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide

C31H32N2O7 — CID 155480870

About 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide

3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide (PubChem CID 155480870) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide
• PubChem CID: 155480870
• Molecular Formula: C31H32N2O7
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.22
• IUPAC Name: 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide
• SMILES: COC1CC[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Nc5ccccc5)c4)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C31H32N2O7/c1-18-23(38-25-16-15-24(37-4)31(2,3)40-25)14-13-22-27(34)26(30(36)39-28(18)22)33-29(35)19-9-8-12-21(17-19)32-20-10-6-5-7-11-20/h5-14,17,24-25,32,34H,15-16H2,1-4H3,(H,33,35)/t24?,25-/m1/s1
• InChIKey: XXYLPHSAEJZJEL-WUBHUQEYSA-N
• XLogP: 6.11
• TPSA: 119.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?

The IUPAC name of 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide (CID 155480870) is 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide.

What is the SMILES notation for 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?

The canonical SMILES for 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide is COC1CC[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(Nc5ccccc5)c4)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?

The InChIKey is XXYLPHSAEJZJEL-WUBHUQEYSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-18-23(38-25-16-15-24(37-4)31(2,3)40-25)14-13-22-27(34)26(30(36)39-28(18)22)33-29(35)19-9-8-12-21(17-19)32-20-10-6-5-7-11-20/h5-14,17,24-25,32,34H,15-16H2,1-4H3,(H,33,35)/t24?,25-/m1/s1.

What are the key properties of 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide?

3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide has a molecular weight of 544.60 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-anilino-N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]benzamide is sourced from PubChem (CID 155480870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).