N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide

C27H20ClN3O6 — CID 23522583

IUPACN-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide
SMILESC#CC#CCN1C(=O)N(C(C(=O)Nc2cc(C)ccc2Cl)C(=O)c2ccc(OC)cc2)C(=O)C1OC#C
InChIInChI=1S/C27H20ClN3O6/c1-5-7-8-15-30-26(37-6-2)25(34)31(27(30)35)22(23(32)18-10-12-19(36-4)13-11-18)24(33)29-21-16-17(3)9-14-20(21)28/h1-2,9-14,16,22,26H,15H2,3-4H3,(H,29,33)
InChIKeyCFGDZSUYFMILOG-UHFFFAOYSA-N
MW517.93 g/mol
LogP2.68
Rot. Bonds8

About N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide

N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide (PubChem CID 23522583) has the molecular formula C27H20ClN3O6 and a molecular weight of 517.93 g/mol. Its IUPAC name is N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide
PubChem CID23522583
Molecular FormulaC27H20ClN3O6
Molecular Weight517.93 g/mol
Exact Mass517.10
IUPAC NameN-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide
SMILESC#CC#CCN1C(=O)N(C(C(=O)Nc2cc(C)ccc2Cl)C(=O)c2ccc(OC)cc2)C(=O)C1OC#C
InChIInChI=1S/C27H20ClN3O6/c1-5-7-8-15-30-26(37-6-2)25(34)31(27(30)35)22(23(32)18-10-12-19(36-4)13-11-18)24(33)29-21-16-17(3)9-14-20(21)28/h1-2,9-14,16,22,26H,15H2,3-4H3,(H,29,33)
InChIKeyCFGDZSUYFMILOG-UHFFFAOYSA-N
XLogP2.68
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.93
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
CID 20822654
dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate
CID 59903027
ethyl 3-[1-(2-chloro-5-methylanilino)-3-(4-methoxyphenyl)-1,3-dioxopropan-2-yl]sulfanylprop-2-enoate
CID 59899955
N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-2-(4-methyl-3H-benzimidazol-1-ium-1-yl)-3-oxopropanamide
CID 59943172
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)but-3-en-1-one
CID 2291357
N-(2-chloro-5-methylphenyl)-2-(4-methoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-oxo-3-(1-phenylindazol-3-yl)propanamide
CID 23562173
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]phenyl]butanamide
CID 21447911
2-(4-benzyl-3-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(2-chloro-5-methylphenyl)-4,4-dimethyl-3-oxopentanamide
CID 23380028
N-[4-chloro-3-[[3-(4-methoxyphenyl)-3-oxo-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-methylprop-2-enamide
CID 20810394
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
N'-(2-chloro-5-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 121478703
N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxy-3-nitrophenyl)-3-oxopropanamide
CID 86737751

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide?
The IUPAC name of N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide (CID 23522583) is N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide?
The canonical SMILES for N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide is C#CC#CCN1C(=O)N(C(C(=O)Nc2cc(C)ccc2Cl)C(=O)c2ccc(OC)cc2)C(=O)C1OC#C.
What is the InChIKey of N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide?
The InChIKey is CFGDZSUYFMILOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O6/c1-5-7-8-15-30-26(37-6-2)25(34)31(27(30)35)22(23(32)18-10-12-19(36-4)13-11-18)24(33)29-21-16-17(3)9-14-20(21)28/h1-2,9-14,16,22,26H,15H2,3-4H3,(H,29,33).
What are the key properties of N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide?
N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide has a molecular weight of 517.93 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylphenyl)-2-(4-ethynoxy-2,5-dioxo-3-penta-2,4-diynylimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 23522583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).