ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate

C33H30BrCl2N5O6 — CID 67625183

About ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate

ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate (PubChem CID 67625183) has the molecular formula C33H30BrCl2N5O6 and a molecular weight of 743.44 g/mol. Its IUPAC name is ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate
• PubChem CID: 67625183
• Molecular Formula: C33H30BrCl2N5O6
• Molecular Weight: 743.44 g/mol
• Exact Mass: 741.08
• IUPAC Name: ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate
• SMILES: CCOC(=O)/C=C/C(=O)Nc1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C33H30BrCl2N5O6/c1-4-46-30(45)16-15-28(43)39-22-10-7-21(8-11-22)9-14-27(42)37-18-29(44)40(3)25-13-12-24(35)23(31(25)36)19-47-26-6-5-17-41-32(34)20(2)38-33(26)41/h5-17H,4,18-19H2,1-3H3,(H,37,42)(H,39,43)/b14-9?,16-15+
• InChIKey: ZCTHASMYBMCLIB-URVHHRMXSA-N
• XLogP: 6.14
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.44
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate?

The IUPAC name of ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate (CID 67625183) is ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate.

What is the SMILES notation for ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate?

The canonical SMILES for ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.

What is the InChIKey of ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate?

The InChIKey is ZCTHASMYBMCLIB-URVHHRMXSA-N. The full InChI is InChI=1S/C33H30BrCl2N5O6/c1-4-46-30(45)16-15-28(43)39-22-10-7-21(8-11-22)9-14-27(42)37-18-29(44)40(3)25-13-12-24(35)23(31(25)36)19-47-26-6-5-17-41-32(34)20(2)38-33(26)41/h5-17H,4,18-19H2,1-3H3,(H,37,42)(H,39,43)/b14-9?,16-15+.

What are the key properties of ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate?

ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate has a molecular weight of 743.44 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[4-[3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 67625183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).