(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H26FNO4 — CID 71594643

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c([C@H](OC(C)(C)C)C(=O)O)cnc3ccccc23)cc(F)c2c1CCCO2
InChIInChI=1S/C25H26FNO4/c1-14-15-9-7-11-30-22(15)19(26)12-17(14)21-16-8-5-6-10-20(16)27-13-18(21)23(24(28)29)31-25(2,3)4/h5-6,8,10,12-13,23H,7,9,11H2,1-4H3,(H,28,29)/t23-/m0/s1
InChIKeyMLHXLMWCUWEHNW-QHCPKHFHSA-N
MW423.48 g/mol
LogP5.62
Rot. Bonds4

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71594643) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71594643
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c([C@H](OC(C)(C)C)C(=O)O)cnc3ccccc23)cc(F)c2c1CCCO2
InChIInChI=1S/C25H26FNO4/c1-14-15-9-7-11-30-22(15)19(26)12-17(14)21-16-8-5-6-10-20(16)27-13-18(21)23(24(28)29)31-25(2,3)4/h5-6,8,10,12-13,23H,7,9,11H2,1-4H3,(H,28,29)/t23-/m0/s1
InChIKeyMLHXLMWCUWEHNW-QHCPKHFHSA-N
XLogP5.62
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71594643) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c([C@H](OC(C)(C)C)C(=O)O)cnc3ccccc23)cc(F)c2c1CCCO2.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MLHXLMWCUWEHNW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-14-15-9-7-11-30-22(15)19(26)12-17(14)21-16-8-5-6-10-20(16)27-13-18(21)23(24(28)29)31-25(2,3)4/h5-6,8,10,12-13,23H,7,9,11H2,1-4H3,(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 423.48 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71594643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).