2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid

C22H22N2O4 — CID 135896322

IUPAC2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(-c2cnc3c(C(=O)NCC(=O)O)c(O)ccc3c2)cc1
InChIInChI=1S/C22H22N2O4/c1-22(2,3)16-7-4-13(5-8-16)15-10-14-6-9-17(25)19(20(14)23-11-15)21(28)24-12-18(26)27/h4-11,25H,12H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyBUPPUPWQDIVRSL-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.72
Rot. Bonds4

About 2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid

2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid (PubChem CID 135896322) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid
PubChem CID135896322
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(-c2cnc3c(C(=O)NCC(=O)O)c(O)ccc3c2)cc1
InChIInChI=1S/C22H22N2O4/c1-22(2,3)16-7-4-13(5-8-16)15-10-14-6-9-17(25)19(20(14)23-11-15)21(28)24-12-18(26)27/h4-11,25H,12H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyBUPPUPWQDIVRSL-UHFFFAOYSA-N
XLogP3.72
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid (CID 135896322) is 2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid is CC(C)(C)c1ccc(-c2cnc3c(C(=O)NCC(=O)O)c(O)ccc3c2)cc1.
What is the InChIKey of 2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid?
The InChIKey is BUPPUPWQDIVRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-22(2,3)16-7-4-13(5-8-16)15-10-14-6-9-17(25)19(20(14)23-11-15)21(28)24-12-18(26)27/h4-11,25H,12H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid?
2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid has a molecular weight of 378.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-tert-butylphenyl)-7-hydroxyquinoline-8-carbonyl]amino]acetic acid is sourced from PubChem (CID 135896322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).