benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate

C35H30FNO4 — CID 156880198

IUPACbenzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate
SMILESC=C(C)c1nc(OCC(=O)OCc2ccccc2)c2cc(OCc3ccccc3)ccc2c1-c1ccc(F)c(C)c1
InChIInChI=1S/C35H30FNO4/c1-23(2)34-33(27-14-17-31(36)24(3)18-27)29-16-15-28(39-20-25-10-6-4-7-11-25)19-30(29)35(37-34)41-22-32(38)40-21-26-12-8-5-9-13-26/h4-19H,1,20-22H2,2-3H3
InChIKeyJVPCBBKODSRYNU-UHFFFAOYSA-N
MW547.63 g/mol
LogP8.08
Rot. Bonds10

About benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate

benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate (PubChem CID 156880198) has the molecular formula C35H30FNO4 and a molecular weight of 547.63 g/mol. Its IUPAC name is benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate.

Molecular Properties

Compound Namebenzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate
PubChem CID156880198
Molecular FormulaC35H30FNO4
Molecular Weight547.63 g/mol
Exact Mass547.22
IUPAC Namebenzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate
SMILESC=C(C)c1nc(OCC(=O)OCc2ccccc2)c2cc(OCc3ccccc3)ccc2c1-c1ccc(F)c(C)c1
InChIInChI=1S/C35H30FNO4/c1-23(2)34-33(27-14-17-31(36)24(3)18-27)29-16-15-28(39-20-25-10-6-4-7-11-25)19-30(29)35(37-34)41-22-32(38)40-21-26-12-8-5-9-13-26/h4-19H,1,20-22H2,2-3H3
InChIKeyJVPCBBKODSRYNU-UHFFFAOYSA-N
XLogP8.08
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate?
The IUPAC name of benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate (CID 156880198) is benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate.
What is the SMILES notation for benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate?
The canonical SMILES for benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate is C=C(C)c1nc(OCC(=O)OCc2ccccc2)c2cc(OCc3ccccc3)ccc2c1-c1ccc(F)c(C)c1.
What is the InChIKey of benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate?
The InChIKey is JVPCBBKODSRYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FNO4/c1-23(2)34-33(27-14-17-31(36)24(3)18-27)29-16-15-28(39-20-25-10-6-4-7-11-25)19-30(29)35(37-34)41-22-32(38)40-21-26-12-8-5-9-13-26/h4-19H,1,20-22H2,2-3H3.
What are the key properties of benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate?
benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate has a molecular weight of 547.63 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(4-fluoro-3-methylphenyl)-7-phenylmethoxy-3-prop-1-en-2-ylisoquinolin-1-yl]oxyacetate is sourced from PubChem (CID 156880198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).