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

C24H25NO4 — CID 70874344

IUPAC2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)ccc2ncccc12
InChIInChI=1S/C24H25NO4/c1-24(2,3)29-22(23(26)27)21-17(9-10-19-18(21)7-4-12-25-19)15-8-11-20-16(14-15)6-5-13-28-20/h4,7-12,14,22H,5-6,13H2,1-3H3,(H,26,27)
InChIKeyCGOWFXAUYSQOIC-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.17
Rot. Bonds4

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

2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 70874344) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID70874344
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)ccc2ncccc12
InChIInChI=1S/C24H25NO4/c1-24(2,3)29-22(23(26)27)21-17(9-10-19-18(21)7-4-12-25-19)15-8-11-20-16(14-15)6-5-13-28-20/h4,7-12,14,22H,5-6,13H2,1-3H3,(H,26,27)
InChIKeyCGOWFXAUYSQOIC-UHFFFAOYSA-N
XLogP5.17
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 70874344) is 2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)ccc2ncccc12.
What is the InChIKey of 2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CGOWFXAUYSQOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-24(2,3)29-22(23(26)27)21-17(9-10-19-18(21)7-4-12-25-19)15-8-11-20-16(14-15)6-5-13-28-20/h4,7-12,14,22H,5-6,13H2,1-3H3,(H,26,27).
What are the key properties of 2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 391.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dihydro-2H-chromen-6-yl)quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 70874344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).