1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate

C48H47NO7 — CID 163867461

About 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate

1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate (PubChem CID 163867461) has the molecular formula C48H47NO7 and a molecular weight of 749.90 g/mol. Its IUPAC name is 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate.

Molecular Properties

• Compound Name: 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate
• PubChem CID: 163867461
• Molecular Formula: C48H47NO7
• Molecular Weight: 749.90 g/mol
• Exact Mass: 749.34
• IUPAC Name: 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate
• SMILES: [H]/N=C(\CC)OC(C)O[C@@H]1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2O[C@@H]1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
• InChI: InChI=1S/C48H47NO7/c1-3-47(49)55-34(2)54-46-29-41-43(52-32-37-20-12-6-13-21-37)27-40(50-30-35-16-8-4-9-17-35)28-44(41)56-48(46)39-24-25-42(51-31-36-18-10-5-11-19-36)45(26-39)53-33-38-22-14-7-15-23-38/h4-28,34,46,48-49H,3,29-33H2,1-2H3/b49-47+/t34?,46-,48-/m1/s1
• InChIKey: PHWCCPIUEZTCJG-ULTIKQKKSA-N
• XLogP: 10.81
• TPSA: 88.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.90
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate?

The IUPAC name of 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate (CID 163867461) is 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate.

What is the SMILES notation for 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate?

The canonical SMILES for 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate is [H]/N=C(\CC)OC(C)O[C@@H]1Cc2c(OCc3ccccc3)cc(OCc3ccccc3)cc2O[C@@H]1c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.

What is the InChIKey of 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate?

The InChIKey is PHWCCPIUEZTCJG-ULTIKQKKSA-N. The full InChI is InChI=1S/C48H47NO7/c1-3-47(49)55-34(2)54-46-29-41-43(52-32-37-20-12-6-13-21-37)27-40(50-30-35-16-8-4-9-17-35)28-44(41)56-48(46)39-24-25-42(51-31-36-18-10-5-11-19-36)45(26-39)53-33-38-22-14-7-15-23-38/h4-28,34,46,48-49H,3,29-33H2,1-2H3/b49-47+/t34?,46-,48-/m1/s1.

What are the key properties of 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate?

1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate has a molecular weight of 749.90 g/mol, XLogP of 10.81, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl]oxy]ethyl propanimidate is sourced from PubChem (CID 163867461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).