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

C30H29Cl2N5O5 — CID 10722424

IUPAC4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(OC)n4C)c2Cl)cc1
InChIInChI=1S/C30H29Cl2N5O5/c1-33-29(40)19-11-8-18(9-12-19)10-15-25(38)34-16-26(39)36(2)22-14-13-21(31)20(27(22)32)17-42-24-7-5-6-23-28(24)35-30(41-4)37(23)3/h5-15H,16-17H2,1-4H3,(H,33,40)(H,34,38)/b15-10+
InChIKeyICUSFEPUBLCDSF-XNTDXEJSSA-N
MW610.50 g/mol
LogP4.62
Rot. Bonds10

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

4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10722424) has the molecular formula C30H29Cl2N5O5 and a molecular weight of 610.50 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID10722424
Molecular FormulaC30H29Cl2N5O5
Molecular Weight610.50 g/mol
Exact Mass609.15
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(OC)n4C)c2Cl)cc1
InChIInChI=1S/C30H29Cl2N5O5/c1-33-29(40)19-11-8-18(9-12-19)10-15-25(38)34-16-26(39)36(2)22-14-13-21(31)20(27(22)32)17-42-24-7-5-6-23-28(24)35-30(41-4)37(23)3/h5-15H,16-17H2,1-4H3,(H,33,40)(H,34,38)/b15-10+
InChIKeyICUSFEPUBLCDSF-XNTDXEJSSA-N
XLogP4.62
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)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-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10722424) is 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)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-methoxy-1-methylbenzimidazol-4-yl)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-methoxy-1-methylbenzimidazol-4-yl)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(COc3cccc4c3nc(OC)n4C)c2Cl)cc1.
What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is ICUSFEPUBLCDSF-XNTDXEJSSA-N. The full InChI is InChI=1S/C30H29Cl2N5O5/c1-33-29(40)19-11-8-18(9-12-19)10-15-25(38)34-16-26(39)36(2)22-14-13-21(31)20(27(22)32)17-42-24-7-5-6-23-28(24)35-30(41-4)37(23)3/h5-15H,16-17H2,1-4H3,(H,33,40)(H,34,38)/b15-10+.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 610.50 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[2-[2,4-dichloro-3-[(2-methoxy-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10722424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).