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

C26H24FNO5 — CID 71611832

IUPAC2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C26H24FNO5/c1-32-20-12-18(13-25(29)30)11-19(14-20)21-7-8-24(27)22-9-10-28(15-23(21)22)26(31)33-16-17-5-3-2-4-6-17/h2-8,11-12,14H,9-10,13,15-16H2,1H3,(H,29,30)
InChIKeyMQLDVRKQCBICPT-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.82
Rot. Bonds6

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

2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid (PubChem CID 71611832) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid
PubChem CID71611832
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Name2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C26H24FNO5/c1-32-20-12-18(13-25(29)30)11-19(14-20)21-7-8-24(27)22-9-10-28(15-23(21)22)26(31)33-16-17-5-3-2-4-6-17/h2-8,11-12,14H,9-10,13,15-16H2,1H3,(H,29,30)
InChIKeyMQLDVRKQCBICPT-UHFFFAOYSA-N
XLogP4.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.82
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)-5-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid (CID 71611832) is 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid is COc1cc(CC(=O)O)cc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1.
What is the InChIKey of 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid?
The InChIKey is MQLDVRKQCBICPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO5/c1-32-20-12-18(13-25(29)30)11-19(14-20)21-7-8-24(27)22-9-10-28(15-23(21)22)26(31)33-16-17-5-3-2-4-6-17/h2-8,11-12,14H,9-10,13,15-16H2,1H3,(H,29,30).
What are the key properties of 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid?
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-5-methoxyphenyl]acetic acid has a molecular weight of 449.48 g/mol, XLogP of 4.82, 6 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)-5-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).