tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid

C37H44ClN3O9 — CID 166471459

About tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid

tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid (PubChem CID 166471459) has the molecular formula C37H44ClN3O9 and a molecular weight of 710.22 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid
• PubChem CID: 166471459
• Molecular Formula: C37H44ClN3O9
• Molecular Weight: 710.22 g/mol
• Exact Mass: 709.28
• IUPAC Name: tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid
• SMILES: Cc1c(COc2cc(OCc3cnn(CC(=O)OC(C)(C)C)c3)c(CNC(C)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.O=CO
• InChI: InChI=1S/C36H42ClN3O7.CH2O2/c1-23(20-41)38-17-28-13-30(37)33(15-32(28)45-21-25-16-39-40(18-25)19-35(42)47-36(3,4)5)46-22-27-7-6-8-29(24(27)2)26-9-10-31-34(14-26)44-12-11-43-31;2-1-3/h6-10,13-16,18,23,38,41H,11-12,17,19-22H2,1-5H3;1H,(H,2,3)
• InChIKey: QRBKSYKSYFEFCX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 150.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.22
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid?

The IUPAC name of tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid (CID 166471459) is tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid.

What is the SMILES notation for tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid?

The canonical SMILES for tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid is Cc1c(COc2cc(OCc3cnn(CC(=O)OC(C)(C)C)c3)c(CNC(C)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.O=CO.

What is the InChIKey of tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid?

The InChIKey is QRBKSYKSYFEFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN3O7.CH2O2/c1-23(20-41)38-17-28-13-30(37)33(15-32(28)45-21-25-16-39-40(18-25)19-35(42)47-36(3,4)5)46-22-27-7-6-8-29(24(27)2)26-9-10-31-34(14-26)44-12-11-43-31;2-1-3/h6-10,13-16,18,23,38,41H,11-12,17,19-22H2,1-5H3;1H,(H,2,3).

What are the key properties of tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid?

tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid has a molecular weight of 710.22 g/mol, XLogP of 5.95, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyrazol-1-yl]acetate;formic acid is sourced from PubChem (CID 166471459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).