2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid

C23H23ClN2O5 — CID 54685209

IUPAC2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(Cn2c(=O)c(C(=O)NCC(=O)O)c(O)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H23ClN2O5/c1-23(2,3)14-6-4-13(5-7-14)12-26-17-10-15(24)8-9-16(17)20(29)19(22(26)31)21(30)25-11-18(27)28/h4-10,29H,11-12H2,1-3H3,(H,25,30)(H,27,28)
InChIKeyPPSGUFLSUKAHOD-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.52
Rot. Bonds5

About 2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid

2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 54685209) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
PubChem CID54685209
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)c1ccc(Cn2c(=O)c(C(=O)NCC(=O)O)c(O)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H23ClN2O5/c1-23(2,3)14-6-4-13(5-7-14)12-26-17-10-15(24)8-9-16(17)20(29)19(22(26)31)21(30)25-11-18(27)28/h4-10,29H,11-12H2,1-3H3,(H,25,30)(H,27,28)
InChIKeyPPSGUFLSUKAHOD-UHFFFAOYSA-N
XLogP3.52
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 54685179
2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 54739156
2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid
CID 54751436
2-[(1-benzyl-4-hydroxy-2-oxo-6-propan-2-yloxyquinoline-3-carbonyl)amino]acetic acid
CID 54685233
2-[(1-benzyl-4-hydroxy-2-oxo-6-propoxyquinoline-3-carbonyl)amino]acetic acid
CID 143432319
2-[[7-(2,5-dichlorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 118934735
2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 24832001
2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978318
N-[(4-chlorophenyl)methyl]-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54680635
2-[(7-benzyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carbonyl)amino]acetic acid
CID 54741193
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid
CID 54685191

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid (CID 54685209) is 2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid is CC(C)(C)c1ccc(Cn2c(=O)c(C(=O)NCC(=O)O)c(O)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is PPSGUFLSUKAHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-23(2,3)14-6-4-13(5-7-14)12-26-17-10-15(24)8-9-16(17)20(29)19(22(26)31)21(30)25-11-18(27)28/h4-10,29H,11-12H2,1-3H3,(H,25,30)(H,27,28).
What are the key properties of 2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 442.90 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54685209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).