ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C30H34N4O4 — CID 172995088

About ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 172995088) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 172995088
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: C=C(N=C(C)C(=O)NCCC)Nc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)OCC)CC3)cc2)cc1
• InChI: InChI=1S/C30H34N4O4/c1-6-18-31-28(35)20(4)32-21(5)33-26-19(3)34-38-27(26)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(36)37-7-2/h8-15,33H,5-7,16-18H2,1-4H3,(H,31,35)
• InChIKey: IEAIMXFJNTUZLK-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 172995088) is ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is C=C(N=C(C)C(=O)NCCC)Nc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)OCC)CC3)cc2)cc1.

What is the InChIKey of ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is IEAIMXFJNTUZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-6-18-31-28(35)20(4)32-21(5)33-26-19(3)34-38-27(26)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(36)37-7-2/h8-15,33H,5-7,16-18H2,1-4H3,(H,31,35).

What are the key properties of ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[3-methyl-4-[1-[[1-oxo-1-(propylamino)propan-2-ylidene]amino]ethenylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 172995088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).