4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C32H31Cl2N5O4 — CID 10699094

About 4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10699094) has the molecular formula C32H31Cl2N5O4 and a molecular weight of 620.54 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 10699094
• Molecular Formula: C32H31Cl2N5O4
• Molecular Weight: 620.54 g/mol
• Exact Mass: 619.18
• IUPAC Name: 4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccnc3-n3c(C)ccc3C)c2Cl)cc1
• InChI: InChI=1S/C32H31Cl2N5O4/c1-20-7-8-21(2)39(20)31-27(6-5-17-36-31)43-19-24-25(33)14-15-26(30(24)34)38(4)29(41)18-37-28(40)16-11-22-9-12-23(13-10-22)32(42)35-3/h5-17H,18-19H2,1-4H3,(H,35,42)(H,37,40)/b16-11+
• InChIKey: CRVYTVKMJIWJCS-LFIBNONCSA-N
• XLogP: 5.53
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10699094) is 4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccnc3-n3c(C)ccc3C)c2Cl)cc1.

What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The InChIKey is CRVYTVKMJIWJCS-LFIBNONCSA-N. The full InChI is InChI=1S/C32H31Cl2N5O4/c1-20-7-8-21(2)39(20)31-27(6-5-17-36-31)43-19-24-25(33)14-15-26(30(24)34)38(4)29(41)18-37-28(40)16-11-22-9-12-23(13-10-22)32(42)35-3/h5-17H,18-19H2,1-4H3,(H,35,42)(H,37,40)/b16-11+.

What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?

4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 620.54 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 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-[[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10699094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).