2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid

C28H28FNO6 — CID 126597355

IUPAC2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
SMILESCCCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(OC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C28H28FNO6/c1-2-14-34-26-11-8-20(16-27(31)32)15-23(26)21-9-10-25(29)22-12-13-30(17-24(21)22)36-28(33)35-18-19-6-4-3-5-7-19/h3-11,15H,2,12-14,16-18H2,1H3,(H,31,32)
InChIKeyIRYJTZKGXNTXHK-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.54
Rot. Bonds9

About 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid

2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid (PubChem CID 126597355) has the molecular formula C28H28FNO6 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
PubChem CID126597355
Molecular FormulaC28H28FNO6
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
SMILESCCCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(OC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C28H28FNO6/c1-2-14-34-26-11-8-20(16-27(31)32)15-23(26)21-9-10-25(29)22-12-13-30(17-24(21)22)36-28(33)35-18-19-6-4-3-5-7-19/h3-11,15H,2,12-14,16-18H2,1H3,(H,31,32)
InChIKeyIRYJTZKGXNTXHK-UHFFFAOYSA-N
XLogP5.54
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid?
The IUPAC name of 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid (CID 126597355) is 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid is CCCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(OC(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid?
The InChIKey is IRYJTZKGXNTXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO6/c1-2-14-34-26-11-8-20(16-27(31)32)15-23(26)21-9-10-25(29)22-12-13-30(17-24(21)22)36-28(33)35-18-19-6-4-3-5-7-19/h3-11,15H,2,12-14,16-18H2,1H3,(H,31,32).
What are the key properties of 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid?
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid has a molecular weight of 493.53 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid is sourced from PubChem (CID 126597355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).