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

C28H28FNO7 — CID 126597307

IUPAC2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(OC)c(-c2ccc(F)c3c2CN(OC(=O)OCc2ccccc2)CC3)c1)C(=O)O
InChIInChI=1S/C28H28FNO7/c1-3-25(27(31)32)36-19-9-12-26(34-2)22(15-19)20-10-11-24(29)21-13-14-30(16-23(20)21)37-28(33)35-17-18-7-5-4-6-8-18/h4-12,15,25H,3,13-14,16-17H2,1-2H3,(H,31,32)
InChIKeyZSYXSLTZZIATEK-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.37
Rot. Bonds9

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

2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid (PubChem CID 126597307) has the molecular formula C28H28FNO7 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid
PubChem CID126597307
Molecular FormulaC28H28FNO7
Molecular Weight509.53 g/mol
Exact Mass509.18
IUPAC Name2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(OC)c(-c2ccc(F)c3c2CN(OC(=O)OCc2ccccc2)CC3)c1)C(=O)O
InChIInChI=1S/C28H28FNO7/c1-3-25(27(31)32)36-19-9-12-26(34-2)22(15-19)20-10-11-24(29)21-13-14-30(16-23(20)21)37-28(33)35-17-18-7-5-4-6-8-18/h4-12,15,25H,3,13-14,16-17H2,1-2H3,(H,31,32)
InChIKeyZSYXSLTZZIATEK-UHFFFAOYSA-N
XLogP5.37
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid
CID 126597292
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
CID 126597355
2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 126597256
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid
CID 126597323
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-[2-(4-methyl-1,3-thiazol-5-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 126597273
2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 126597280
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612101
2-phenylmethoxycarbonyloxybutanoic acid
CID 126720889
2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71612599
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-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid?
The IUPAC name of 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid (CID 126597307) is 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid?
The canonical SMILES for 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid is CCC(Oc1ccc(OC)c(-c2ccc(F)c3c2CN(OC(=O)OCc2ccccc2)CC3)c1)C(=O)O.
What is the InChIKey of 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid?
The InChIKey is ZSYXSLTZZIATEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO7/c1-3-25(27(31)32)36-19-9-12-26(34-2)22(15-19)20-10-11-24(29)21-13-14-30(16-23(20)21)37-28(33)35-17-18-7-5-4-6-8-18/h4-12,15,25H,3,13-14,16-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid?
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid has a molecular weight of 509.53 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 126597307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).