2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid

C25H30FNO6 — CID 126597379

IUPAC2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
SMILESCCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(OC(=O)OCCC(C)C)CC2
InChIInChI=1S/C25H30FNO6/c1-4-31-23-8-5-17(14-24(28)29)13-20(23)18-6-7-22(26)19-9-11-27(15-21(18)19)33-25(30)32-12-10-16(2)3/h5-8,13,16H,4,9-12,14-15H2,1-3H3,(H,28,29)
InChIKeyBNTBWDKQPZEJFP-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.99
Rot. Bonds9

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

2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid (PubChem CID 126597379) has the molecular formula C25H30FNO6 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
PubChem CID126597379
Molecular FormulaC25H30FNO6
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
SMILESCCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(OC(=O)OCCC(C)C)CC2
InChIInChI=1S/C25H30FNO6/c1-4-31-23-8-5-17(14-24(28)29)13-20(23)18-6-7-22(26)19-9-11-27(15-21(18)19)33-25(30)32-12-10-16(2)3/h5-8,13,16H,4,9-12,14-15H2,1-3H3,(H,28,29)
InChIKeyBNTBWDKQPZEJFP-UHFFFAOYSA-N
XLogP4.99
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid with MolForge

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Related Compounds

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-propoxyphenyl]acetic acid
CID 126597355
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-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid
CID 126597292
methyl 2-[3-(2-cyclohexyloxycarbonyloxy-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl)-4-ethoxyphenyl]acetate
CID 126597310
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-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611133
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid
CID 126597307
2-[3-[5-fluoro-2-[(4-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611695
2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611696
2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71610876

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid (CID 126597379) is 2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid is CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(OC(=O)OCCC(C)C)CC2.
What is the InChIKey of 2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
The InChIKey is BNTBWDKQPZEJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO6/c1-4-31-23-8-5-17(14-24(28)29)13-20(23)18-6-7-22(26)19-9-11-27(15-21(18)19)33-25(30)32-12-10-16(2)3/h5-8,13,16H,4,9-12,14-15H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid?
2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid has a molecular weight of 459.51 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-3-[5-fluoro-2-(3-methylbutoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid is sourced from PubChem (CID 126597379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).