2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate

C21H23Cl2N3O4 — CID 45277800

IUPAC2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1cc(-c2ccc(Cl)cc2Cl)no1)C(C)C
InChIInChI=1S/C21H23Cl2N3O4/c1-4-28-7-8-29-21(27)17(11-24)20(13(2)3)25-12-15-10-19(26-30-15)16-6-5-14(22)9-18(16)23/h5-6,9-10,13,25H,4,7-8,12H2,1-3H3/b20-17-
InChIKeyRHVKFRSKDMHGAI-JZJYNLBNSA-N
MW452.34 g/mol
LogP4.75
Rot. Bonds10

About 2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate

2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate (PubChem CID 45277800) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate
PubChem CID45277800
Molecular FormulaC21H23Cl2N3O4
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC Name2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1cc(-c2ccc(Cl)cc2Cl)no1)C(C)C
InChIInChI=1S/C21H23Cl2N3O4/c1-4-28-7-8-29-21(27)17(11-24)20(13(2)3)25-12-15-10-19(26-30-15)16-6-5-14(22)9-18(16)23/h5-6,9-10,13,25H,4,7-8,12H2,1-3H3/b20-17-
InChIKeyRHVKFRSKDMHGAI-JZJYNLBNSA-N
XLogP4.75
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate
CID 91262325
(2R)-2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-(2,6-difluorophenyl)propanamide
CID 30833272
2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-(2,6-difluorophenyl)propanamide
CID 43058159
ethyl 4-amino-3-chloro-6-(2,4-dichlorophenyl)pyridine-2-carboxylate
CID 22677283
1-(2-chloro-3-pyridinyl)-3-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]propan-1-one
CID 158228178
methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate
CID 11222452
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid
CID 167935125
N-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 90088078
methyl 1-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-2-carboxylate
CID 43037481
2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30833258
N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-oxo-3-(propan-2-ylamino)hexanamide
CID 163952439
(E)-3-amino-3-[6-[2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3-pyridinyl]-2-(N'-propan-2-ylcarbamimidoyl)prop-2-enamide
CID 163291947

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate (CID 45277800) is 2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate is CCOCCOC(=O)/C(C#N)=C(\NCc1cc(-c2ccc(Cl)cc2Cl)no1)C(C)C.
What is the InChIKey of 2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate?
The InChIKey is RHVKFRSKDMHGAI-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4/c1-4-28-7-8-29-21(27)17(11-24)20(13(2)3)25-12-15-10-19(26-30-15)16-6-5-14(22)9-18(16)23/h5-6,9-10,13,25H,4,7-8,12H2,1-3H3/b20-17-.
What are the key properties of 2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate?
2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate has a molecular weight of 452.34 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate is sourced from PubChem (CID 45277800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).