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Benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate

C37H36FNO5 — CID 156880021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbenzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate
SMILESCOCC(C)(C)c1nc(OC(C)C(=O)OCc2ccccc2)c2cc(OCc3ccccc3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C37H36FNO5/c1-25(36(40)43-23-27-13-9-6-10-14-27)44-35-32-21-30(42-22-26-11-7-5-8-12-26)19-20-31(32)33(28-15-17-29(38)18-16-28)34(39-35)37(2,3)24-41-4/h5-21,25H,22-24H2,1-4H3
InChIKeyMPDMQYVYFPNBOZ-UHFFFAOYSA-N
MW593.70 g/mol
LogP8.05
Rot. Bonds12

About Benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate

Benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate (PubChem CID 156880021) has the molecular formula C37H36FNO5 and a molecular weight of 593.70 g/mol. Its IUPAC name is benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate.

Molecular Properties

Compound NameBenzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate
PubChem CID156880021
Molecular FormulaC37H36FNO5
Molecular Weight593.70 g/mol
Exact Mass593.26
IUPAC Namebenzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate
SMILESCOCC(C)(C)c1nc(OC(C)C(=O)OCc2ccccc2)c2cc(OCc3ccccc3)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C37H36FNO5/c1-25(36(40)43-23-27-13-9-6-10-14-27)44-35-32-21-30(42-22-26-11-7-5-8-12-26)19-20-31(32)33(28-15-17-29(38)18-16-28)34(39-35)37(2,3)24-41-4/h5-21,25H,22-24H2,1-4H3
InChIKeyMPDMQYVYFPNBOZ-UHFFFAOYSA-N
XLogP8.05
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate?
The IUPAC name of Benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate (CID 156880021) is benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate.
What is the SMILES notation for Benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate?
The canonical SMILES for Benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate is COCC(C)(C)c1nc(OC(C)C(=O)OCc2ccccc2)c2cc(OCc3ccccc3)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of Benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate?
The InChIKey is MPDMQYVYFPNBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FNO5/c1-25(36(40)43-23-27-13-9-6-10-14-27)44-35-32-21-30(42-22-26-11-7-5-8-12-26)19-20-31(32)33(28-15-17-29(38)18-16-28)34(39-35)37(2,3)24-41-4/h5-21,25H,22-24H2,1-4H3.
What are the key properties of Benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate?
Benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate has a molecular weight of 593.70 g/mol, XLogP of 8.05, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate is sourced from PubChem (CID 156880021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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