2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H28BrNO5 — CID 90377392

IUPAC2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(Br)c2c(c(C(OC(C)(C)C)C(=O)O)c1-c1ccc3c(c1)CCCO3)CCC(=O)N2
InChIInChI=1S/C25H28BrNO5/c1-13-19(15-7-9-17-14(12-15)6-5-11-31-17)20(23(24(29)30)32-25(2,3)4)16-8-10-18(28)27-22(16)21(13)26/h7,9,12,23H,5-6,8,10-11H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyWILMSPLKYHCUBW-UHFFFAOYSA-N
MW502.41 g/mol
LogP5.58
Rot. Bonds4

About 2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377392) has the molecular formula C25H28BrNO5 and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377392
Molecular FormulaC25H28BrNO5
Molecular Weight502.41 g/mol
Exact Mass501.12
IUPAC Name2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(Br)c2c(c(C(OC(C)(C)C)C(=O)O)c1-c1ccc3c(c1)CCCO3)CCC(=O)N2
InChIInChI=1S/C25H28BrNO5/c1-13-19(15-7-9-17-14(12-15)6-5-11-31-17)20(23(24(29)30)32-25(2,3)4)16-8-10-18(28)27-22(16)21(13)26/h7,9,12,23H,5-6,8,10-11H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyWILMSPLKYHCUBW-UHFFFAOYSA-N
XLogP5.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377392) is 2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(Br)c2c(c(C(OC(C)(C)C)C(=O)O)c1-c1ccc3c(c1)CCCO3)CCC(=O)N2.
What is the InChIKey of 2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WILMSPLKYHCUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO5/c1-13-19(15-7-9-17-14(12-15)6-5-11-31-17)20(23(24(29)30)32-25(2,3)4)16-8-10-18(28)27-22(16)21(13)26/h7,9,12,23H,5-6,8,10-11H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 502.41 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).