1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid

C20H21ClN2O8 — CID 136629735

IUPAC1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid
SMILESCCOC(=O)CNC(=O)c1c(O)c(C(=O)O)c(O)n(C(C)c2ccc(Cl)cc2C)c1=O
InChIInChI=1S/C20H21ClN2O8/c1-4-31-13(24)8-22-17(26)14-16(25)15(20(29)30)19(28)23(18(14)27)10(3)12-6-5-11(21)7-9(12)2/h5-7,10,25,28H,4,8H2,1-3H3,(H,22,26)(H,29,30)
InChIKeyDEHUDTKXTCPXLY-UHFFFAOYSA-N
MW452.85 g/mol
LogP1.82
Rot. Bonds7

About 1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid

1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid (PubChem CID 136629735) has the molecular formula C20H21ClN2O8 and a molecular weight of 452.85 g/mol. Its IUPAC name is 1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid
PubChem CID136629735
Molecular FormulaC20H21ClN2O8
Molecular Weight452.85 g/mol
Exact Mass452.10
IUPAC Name1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid
SMILESCCOC(=O)CNC(=O)c1c(O)c(C(=O)O)c(O)n(C(C)c2ccc(Cl)cc2C)c1=O
InChIInChI=1S/C20H21ClN2O8/c1-4-31-13(24)8-22-17(26)14-16(25)15(20(29)30)19(28)23(18(14)27)10(3)12-6-5-11(21)7-9(12)2/h5-7,10,25,28H,4,8H2,1-3H3,(H,22,26)(H,29,30)
InChIKeyDEHUDTKXTCPXLY-UHFFFAOYSA-N
XLogP1.82
TPSA155.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
CID 58288191
4-chloro-2-methyl-1-propan-2-ylbenzene;hydrogen peroxide
CID 175483234
ethyl 3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 43242641
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
ethyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 5039478
ethyl 2-[(2-methyl-3-oxo-5,6-diphenylpyridazine-4-carbonyl)amino]acetate
CID 108803402
ethyl 2-[(5-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921322
ethyl 2-[(4-fluoro-3-methylphenyl)carbamoylamino]acetate
CID 62813455
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]acetate
CID 47257656
ethyl 2-[(2,5-dichlorophenyl)methylamino]acetate
CID 65315908
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
CID 65307374

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid (CID 136629735) is 1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid is CCOC(=O)CNC(=O)c1c(O)c(C(=O)O)c(O)n(C(C)c2ccc(Cl)cc2C)c1=O.
What is the InChIKey of 1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid?
The InChIKey is DEHUDTKXTCPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O8/c1-4-31-13(24)8-22-17(26)14-16(25)15(20(29)30)19(28)23(18(14)27)10(3)12-6-5-11(21)7-9(12)2/h5-7,10,25,28H,4,8H2,1-3H3,(H,22,26)(H,29,30).
What are the key properties of 1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid?
1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid has a molecular weight of 452.85 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-2-methylphenyl)ethyl]-5-[(2-ethoxy-2-oxoethyl)carbamoyl]-2,4-dihydroxy-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 136629735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).