1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid

C24H26N2O7 — CID 174519610

IUPAC1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOCCOCC(C)(C)c1ccc(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)cc1O
InChIInChI=1S/C24H26N2O7/c1-24(2,14-33-11-10-32-3)18-9-8-15(12-20(18)27)25-23(31)26-13-17(22(29)30)21(28)16-6-4-5-7-19(16)26/h4-9,12-13,27H,10-11,14H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyHMALGNQXNYSVEZ-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.43
Rot. Bonds8

About 1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid

1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 174519610) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID174519610
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOCCOCC(C)(C)c1ccc(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)cc1O
InChIInChI=1S/C24H26N2O7/c1-24(2,14-33-11-10-32-3)18-9-8-15(12-20(18)27)25-23(31)26-13-17(22(29)30)21(28)16-6-4-5-7-19(16)26/h4-9,12-13,27H,10-11,14H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyHMALGNQXNYSVEZ-UHFFFAOYSA-N
XLogP3.43
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid (CID 174519610) is 1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid is COCCOCC(C)(C)c1ccc(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)cc1O.
What is the InChIKey of 1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HMALGNQXNYSVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-24(2,14-33-11-10-32-3)18-9-8-15(12-20(18)27)25-23(31)26-13-17(22(29)30)21(28)16-6-4-5-7-19(16)26/h4-9,12-13,27H,10-11,14H2,1-3H3,(H,25,31)(H,29,30).
What are the key properties of 1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 174519610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).