ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate

C29H26Cl2N4O7 — CID 53236050

IUPACethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)Nc1c(C)noc1/C=C/c1ccccc1)C(Cc1onc(C)c1[N+](=O)[O-])c1c(Cl)cccc1Cl
InChIInChI=1S/C29H26Cl2N4O7/c1-4-40-29(37)25(28(36)32-26-16(2)33-41-22(26)14-13-18-9-6-5-7-10-18)19(24-20(30)11-8-12-21(24)31)15-23-27(35(38)39)17(3)34-42-23/h5-14,19,25H,4,15H2,1-3H3,(H,32,36)/b14-13+
InChIKeySJILIDLUBXPIKO-BUHFOSPRSA-N
MW613.45 g/mol
LogP6.81
Rot. Bonds11

About ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate

ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate (PubChem CID 53236050) has the molecular formula C29H26Cl2N4O7 and a molecular weight of 613.45 g/mol. Its IUPAC name is ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate
PubChem CID53236050
Molecular FormulaC29H26Cl2N4O7
Molecular Weight613.45 g/mol
Exact Mass612.12
IUPAC Nameethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)Nc1c(C)noc1/C=C/c1ccccc1)C(Cc1onc(C)c1[N+](=O)[O-])c1c(Cl)cccc1Cl
InChIInChI=1S/C29H26Cl2N4O7/c1-4-40-29(37)25(28(36)32-26-16(2)33-41-22(26)14-13-18-9-6-5-7-10-18)19(24-20(30)11-8-12-21(24)31)15-23-27(35(38)39)17(3)34-42-23/h5-14,19,25H,4,15H2,1-3H3,(H,32,36)/b14-13+
InChIKeySJILIDLUBXPIKO-BUHFOSPRSA-N
XLogP6.81
TPSA150.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.45
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate?
The IUPAC name of ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate (CID 53236050) is ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate.
What is the SMILES notation for ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate?
The canonical SMILES for ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate is CCOC(=O)C(C(=O)Nc1c(C)noc1/C=C/c1ccccc1)C(Cc1onc(C)c1[N+](=O)[O-])c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate?
The InChIKey is SJILIDLUBXPIKO-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H26Cl2N4O7/c1-4-40-29(37)25(28(36)32-26-16(2)33-41-22(26)14-13-18-9-6-5-7-10-18)19(24-20(30)11-8-12-21(24)31)15-23-27(35(38)39)17(3)34-42-23/h5-14,19,25H,4,15H2,1-3H3,(H,32,36)/b14-13+.
What are the key properties of ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate?
ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate has a molecular weight of 613.45 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dichlorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-2-[[3-methyl-5-[(E)-2-phenylethenyl]-1,2-oxazol-4-yl]carbamoyl]butanoate is sourced from PubChem (CID 53236050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).