2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid

C18H14N2O7 — CID 123669554

IUPAC2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(=O)ccc2c1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O7/c1-26-15-8-10(9-17(22)23)2-5-13(15)27-14-6-4-12-11(18(14)20(24)25)3-7-16(21)19-12/h2-8H,9H2,1H3,(H,19,21)(H,22,23)
InChIKeyOXWIPERDVAHPJP-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.86
Rot. Bonds6

About 2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid

2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid (PubChem CID 123669554) has the molecular formula C18H14N2O7 and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid
PubChem CID123669554
Molecular FormulaC18H14N2O7
Molecular Weight370.32 g/mol
Exact Mass370.08
IUPAC Name2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(=O)ccc2c1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O7/c1-26-15-8-10(9-17(22)23)2-5-13(15)27-14-6-4-12-11(18(14)20(24)25)3-7-16(21)19-12/h2-8H,9H2,1H3,(H,19,21)(H,22,23)
InChIKeyOXWIPERDVAHPJP-UHFFFAOYSA-N
XLogP2.86
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-carboxy-4-[(3,4-dimethoxyphenyl)methyl]-2-nitrophenoxy]-6-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzoic acid
CID 88684809
2-(3-hydroxy-5-methoxy-4-nitrophenyl)acetic acid
CID 18188085
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
bis(6-chloro-5-nitroquinoline);6-chloroquinoline;2-(4-hydroxy-3-methoxyphenyl)acetic acid;2-[3-methoxy-4-(5-nitroquinolin-6-yl)oxyphenyl]acetic acid;nitric acid;sulfuric acid
CID 158983609
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
2-[4-[[4-[(2-ethyl-4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-1H-indol-5-yl]oxy]-3-methoxyphenyl]acetic acid
CID 162585322
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
8,9-dimethoxy-4H-benzo[f]quinolin-3-one
CID 160947802
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936
2-[4-methoxy-3-(oxetan-3-yloxy)phenyl]acetic acid
CID 115004769

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid?
The IUPAC name of 2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid (CID 123669554) is 2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid is COc1cc(CC(=O)O)ccc1Oc1ccc2[nH]c(=O)ccc2c1[N+](=O)[O-].
What is the InChIKey of 2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid?
The InChIKey is OXWIPERDVAHPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O7/c1-26-15-8-10(9-17(22)23)2-5-13(15)27-14-6-4-12-11(18(14)20(24)25)3-7-16(21)19-12/h2-8H,9H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid?
2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid has a molecular weight of 370.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[(5-nitro-2-oxo-1H-quinolin-6-yl)oxy]phenyl]acetic acid is sourced from PubChem (CID 123669554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).