3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol

C29H29F2NO4 — CID 123793948

About 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol

3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol (PubChem CID 123793948) has the molecular formula C29H29F2NO4 and a molecular weight of 493.55 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol.

Molecular Properties

• Compound Name: 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol
• PubChem CID: 123793948
• Molecular Formula: C29H29F2NO4
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.21
• IUPAC Name: 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol
• SMILES: CC1=C(c2ccc(O)c(F)c2F)C(c2ccc(OCCN3CCC(C)C3)cc2)Oc2cc(O)ccc21
• InChI: InChI=1S/C29H29F2NO4/c1-17-11-12-32(16-17)13-14-35-21-6-3-19(4-7-21)29-26(23-9-10-24(34)28(31)27(23)30)18(2)22-8-5-20(33)15-25(22)36-29/h3-10,15,17,29,33-34H,11-14,16H2,1-2H3
• InChIKey: NZBHGFMRYNVWQC-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol?

The IUPAC name of 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol (CID 123793948) is 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol.

What is the SMILES notation for 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol?

The canonical SMILES for 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol is CC1=C(c2ccc(O)c(F)c2F)C(c2ccc(OCCN3CCC(C)C3)cc2)Oc2cc(O)ccc21.

What is the InChIKey of 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol?

The InChIKey is NZBHGFMRYNVWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NO4/c1-17-11-12-32(16-17)13-14-35-21-6-3-19(4-7-21)29-26(23-9-10-24(34)28(31)27(23)30)18(2)22-8-5-20(33)15-25(22)36-29/h3-10,15,17,29,33-34H,11-14,16H2,1-2H3.

What are the key properties of 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol?

3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol has a molecular weight of 493.55 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol is sourced from PubChem (CID 123793948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).