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

C31H30Cl3N5O4 — CID 18923383

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

4-[(E)-3-[[2-[2,4-dichloro-3-[(3-chloro-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide (PubChem CID 18923383) has the molecular formula C31H30Cl3N5O4 and a molecular weight of 642.97 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-3-[(3-chloro-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[(3-chloro-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide
• PubChem CID: 18923383
• Molecular Formula: C31H30Cl3N5O4
• Molecular Weight: 642.97 g/mol
• Exact Mass: 641.14
• IUPAC Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[(3-chloro-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide
• SMILES: CCN(C)C(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Cl)c(C)nc34)c2Cl)cc1
• InChI: InChI=1S/C31H30Cl3N5O4/c1-5-37(3)31(42)21-11-8-20(9-12-21)10-15-26(40)35-17-27(41)38(4)24-14-13-23(32)22(28(24)33)18-43-25-7-6-16-39-29(34)19(2)36-30(25)39/h6-16H,5,17-18H2,1-4H3,(H,35,40)/b15-10+
• InChIKey: OGNBARVDONVTAU-XNTDXEJSSA-N
• XLogP: 6.07
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.97
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[(3-chloro-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide (CID 18923383) is 4-[(E)-3-[[2-[2,4-dichloro-3-[(3-chloro-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide.

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

The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-3-[(3-chloro-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Cl)c(C)nc34)c2Cl)cc1.

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

The InChIKey is OGNBARVDONVTAU-XNTDXEJSSA-N. The full InChI is InChI=1S/C31H30Cl3N5O4/c1-5-37(3)31(42)21-11-8-20(9-12-21)10-15-26(40)35-17-27(41)38(4)24-14-13-23(32)22(28(24)33)18-43-25-7-6-16-39-29(34)19(2)36-30(25)39/h6-16H,5,17-18H2,1-4H3,(H,35,40)/b15-10+.

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

4-[(E)-3-[[2-[2,4-dichloro-3-[(3-chloro-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide has a molecular weight of 642.97 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[2-[2,4-dichloro-3-[(3-chloro-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 18923383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).