N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide

C35H43ClN4O6 — CID 20821079

IUPACN-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide
SMILESCCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)c1ccnn1-c1ccccc1)N1C(=O)OC(C)(C)C1=O
InChIInChI=1S/C35H43ClN4O6/c1-4-5-6-7-8-9-10-11-12-16-23-45-29-20-19-25(36)24-27(29)38-32(42)30(39-33(43)35(2,3)46-34(39)44)31(41)28-21-22-37-40(28)26-17-14-13-15-18-26/h13-15,17-22,24,30H,4-12,16,23H2,1-3H3,(H,38,42)
InChIKeyUJNDBRFOQAIOCM-UHFFFAOYSA-N
MW651.20 g/mol
LogP7.77
Rot. Bonds18

About N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide

N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide (PubChem CID 20821079) has the molecular formula C35H43ClN4O6 and a molecular weight of 651.20 g/mol. Its IUPAC name is N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide
PubChem CID20821079
Molecular FormulaC35H43ClN4O6
Molecular Weight651.20 g/mol
Exact Mass650.29
IUPAC NameN-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide
SMILESCCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)c1ccnn1-c1ccccc1)N1C(=O)OC(C)(C)C1=O
InChIInChI=1S/C35H43ClN4O6/c1-4-5-6-7-8-9-10-11-12-16-23-45-29-20-19-25(36)24-27(29)38-32(42)30(39-33(43)35(2,3)46-34(39)44)31(41)28-21-22-37-40(28)26-17-14-13-15-18-26/h13-15,17-22,24,30H,4-12,16,23H2,1-3H3,(H,38,42)
InChIKeyUJNDBRFOQAIOCM-UHFFFAOYSA-N
XLogP7.77
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.20
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1-phenylimidazol-4-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide
CID 20821054
2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide
CID 91392588
N-(2-chloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenyl-3,4-dihydropyrazol-5-yl)propanamide
CID 20821002
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide
CID 20820880
2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-octadecoxyphenyl)-4,4-dimethyl-3-oxopentanamide
CID 102021840
dodecyl 3-[[3-(2-benzylpyrazol-3-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-hydroxypropanoyl]amino]-4-chlorobenzoate
CID 90833653
N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide
CID 20821053
methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate
CID 20682057
N-(5-chloro-2-dodecoxyphenyl)-2-(5-ethyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)-4,4-dimethyl-3-oxopentanamide
CID 91360733
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
N-(1H-benzimidazol-2-yl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-(5-dodecylfuran-2-yl)-3-oxopropanamide
CID 20820988
ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 59701975

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide?
The IUPAC name of N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide (CID 20821079) is N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide.
What is the SMILES notation for N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide?
The canonical SMILES for N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide is CCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)c1ccnn1-c1ccccc1)N1C(=O)OC(C)(C)C1=O.
What is the InChIKey of N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide?
The InChIKey is UJNDBRFOQAIOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O6/c1-4-5-6-7-8-9-10-11-12-16-23-45-29-20-19-25(36)24-27(29)38-32(42)30(39-33(43)35(2,3)46-34(39)44)31(41)28-21-22-37-40(28)26-17-14-13-15-18-26/h13-15,17-22,24,30H,4-12,16,23H2,1-3H3,(H,38,42).
What are the key properties of N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide?
N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide has a molecular weight of 651.20 g/mol, XLogP of 7.77, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide is sourced from PubChem (CID 20821079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).