5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid

C28H25Cl2N5O6 — CID 21254645

IUPAC5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid
SMILESCOc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)O)nc4)c3Cl)cccc2n1C
InChIInChI=1S/C28H25Cl2N5O6/c1-34(24(37)14-32-23(36)12-8-16-7-10-19(27(38)39)31-13-16)20-11-9-18(29)17(25(20)30)15-41-22-6-4-5-21-26(22)33-28(40-3)35(21)2/h4-13H,14-15H2,1-3H3,(H,32,36)(H,38,39)/b12-8+
InChIKeyFPYGTKIYBQACNK-XYOKQWHBSA-N
MW598.44 g/mol
LogP4.35
Rot. Bonds10

About 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid

5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid (PubChem CID 21254645) has the molecular formula C28H25Cl2N5O6 and a molecular weight of 598.44 g/mol. Its IUPAC name is 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid
PubChem CID21254645
Molecular FormulaC28H25Cl2N5O6
Molecular Weight598.44 g/mol
Exact Mass597.12
IUPAC Name5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid
SMILESCOc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)O)nc4)c3Cl)cccc2n1C
InChIInChI=1S/C28H25Cl2N5O6/c1-34(24(37)14-32-23(36)12-8-16-7-10-19(27(38)39)31-13-16)20-11-9-18(29)17(25(20)30)15-41-22-6-4-5-21-26(22)33-28(40-3)35(21)2/h4-13H,14-15H2,1-3H3,(H,32,36)(H,38,39)/b12-8+
InChIKeyFPYGTKIYBQACNK-XYOKQWHBSA-N
XLogP4.35
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid (CID 21254645) is 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid is COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)O)nc4)c3Cl)cccc2n1C.
What is the InChIKey of 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?
The InChIKey is FPYGTKIYBQACNK-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H25Cl2N5O6/c1-34(24(37)14-32-23(36)12-8-16-7-10-19(27(38)39)31-13-16)20-11-9-18(29)17(25(20)30)15-41-22-6-4-5-21-26(22)33-28(40-3)35(21)2/h4-13H,14-15H2,1-3H3,(H,32,36)(H,38,39)/b12-8+.
What are the key properties of 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?
5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid has a molecular weight of 598.44 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 21254645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).