methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate

C27H32FNO6 — CID 126597310

IUPACmethyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate
SMILESCCOc1ccc(CC(=O)OC)cc1-c1ccc(F)c2c1CN(OC(=O)OC1CCCCC1)CC2
InChIInChI=1S/C27H32FNO6/c1-3-33-25-12-9-18(16-26(30)32-2)15-22(25)20-10-11-24(28)21-13-14-29(17-23(20)21)35-27(31)34-19-7-5-4-6-8-19/h9-12,15,19H,3-8,13-14,16-17H2,1-2H3
InChIKeyOGYJLLIEHWYJDA-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.37
Rot. Bonds7

About methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate

methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate (PubChem CID 126597310) has the molecular formula C27H32FNO6 and a molecular weight of 485.55 g/mol. Its IUPAC name is methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate
PubChem CID126597310
Molecular FormulaC27H32FNO6
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Namemethyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate
SMILESCCOc1ccc(CC(=O)OC)cc1-c1ccc(F)c2c1CN(OC(=O)OC1CCCCC1)CC2
InChIInChI=1S/C27H32FNO6/c1-3-33-25-12-9-18(16-26(30)32-2)15-22(25)20-10-11-24(28)21-13-14-29(17-23(20)21)35-27(31)34-19-7-5-4-6-8-19/h9-12,15,19H,3-8,13-14,16-17H2,1-2H3
InChIKeyOGYJLLIEHWYJDA-UHFFFAOYSA-N
XLogP5.37
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate (CID 126597310) is methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate is CCOc1ccc(CC(=O)OC)cc1-c1ccc(F)c2c1CN(OC(=O)OC1CCCCC1)CC2.
What is the InChIKey of methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate?
The InChIKey is OGYJLLIEHWYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO6/c1-3-33-25-12-9-18(16-26(30)32-2)15-22(25)20-10-11-24(28)21-13-14-29(17-23(20)21)35-27(31)34-19-7-5-4-6-8-19/h9-12,15,19H,3-8,13-14,16-17H2,1-2H3.
What are the key properties of methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate?
methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate has a molecular weight of 485.55 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate is sourced from PubChem (CID 126597310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).