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

C28H28FNO6 — CID 126597292

IUPAC2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid
SMILESCC(C)Oc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(OC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C28H28FNO6/c1-18(2)35-26-14-20(15-27(31)32)8-9-23(26)21-10-11-25(29)22-12-13-30(16-24(21)22)36-28(33)34-17-19-6-4-3-5-7-19/h3-11,14,18H,12-13,15-17H2,1-2H3,(H,31,32)
InChIKeyFCEXOSJJVDDFRJ-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.53
Rot. Bonds8

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

2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid (PubChem CID 126597292) has the molecular formula C28H28FNO6 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid
PubChem CID126597292
Molecular FormulaC28H28FNO6
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid
SMILESCC(C)Oc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(OC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C28H28FNO6/c1-18(2)35-26-14-20(15-27(31)32)8-9-23(26)21-10-11-25(29)22-12-13-30(16-24(21)22)36-28(33)34-17-19-6-4-3-5-7-19/h3-11,14,18H,12-13,15-17H2,1-2H3,(H,31,32)
InChIKeyFCEXOSJJVDDFRJ-UHFFFAOYSA-N
XLogP5.53
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid with MolForge

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Related Compounds

2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
CID 126597355
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid
CID 126597323
2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 126597256
2-[4-ethoxy-3-[5-fluoro-2-(2-methylpropoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 126597290
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid
CID 126597307
2-[3-[5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 126597273
2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612101
2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611133
methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate
CID 126597310
2-(3-propan-2-yloxy-4-pyridin-2-ylphenyl)acetic acid
CID 139894117
2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71610876
2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611696

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid?
The IUPAC name of 2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid (CID 126597292) is 2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid?
The canonical SMILES for 2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid is CC(C)Oc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(OC(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid?
The InChIKey is FCEXOSJJVDDFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO6/c1-18(2)35-26-14-20(15-27(31)32)8-9-23(26)21-10-11-25(29)22-12-13-30(16-24(21)22)36-28(33)34-17-19-6-4-3-5-7-19/h3-11,14,18H,12-13,15-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid?
2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid has a molecular weight of 493.53 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid is sourced from PubChem (CID 126597292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).