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

C28H28FNO5 — CID 71611969

IUPAC2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid
SMILESCC(C)Oc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C28H28FNO5/c1-18(2)35-26-11-8-20(15-27(31)32)14-23(26)21-9-10-25(29)22-12-13-30(16-24(21)22)28(33)34-17-19-6-4-3-5-7-19/h3-11,14,18H,12-13,15-17H2,1-2H3,(H,31,32)
InChIKeyQFKHSMXWQJBLIX-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.60
Rot. Bonds7

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

2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid (PubChem CID 71611969) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid
PubChem CID71611969
Molecular FormulaC28H28FNO5
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid
SMILESCC(C)Oc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C28H28FNO5/c1-18(2)35-26-11-8-20(15-27(31)32)14-23(26)21-9-10-25(29)22-12-13-30(16-24(21)22)28(33)34-17-19-6-4-3-5-7-19/h3-11,14,18H,12-13,15-17H2,1-2H3,(H,31,32)
InChIKeyQFKHSMXWQJBLIX-UHFFFAOYSA-N
XLogP5.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid?
The IUPAC name of 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid (CID 71611969) is 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid is CC(C)Oc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid?
The InChIKey is QFKHSMXWQJBLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-18(2)35-26-11-8-20(15-27(31)32)14-23(26)21-9-10-25(29)22-12-13-30(16-24(21)22)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-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid?
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid has a molecular weight of 477.53 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propan-2-yloxyphenyl]acetic acid is sourced from PubChem (CID 71611969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).