4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C35H31Cl2N5O4 — CID 10842026

IUPAC4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(-c3ccccc3)n4C)c2Cl)cc1
InChIInChI=1S/C35H31Cl2N5O4/c1-38-35(45)24-15-12-22(13-16-24)14-19-30(43)39-20-31(44)41(2)27-18-17-26(36)25(32(27)37)21-46-29-11-7-10-28-33(29)40-34(42(28)3)23-8-5-4-6-9-23/h4-19H,20-21H2,1-3H3,(H,38,45)(H,39,43)/b19-14+
InChIKeyFVHSFVCHIJEABK-XMHGGMMESA-N
MW656.57 g/mol
LogP6.28
Rot. Bonds10

About 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10842026) has the molecular formula C35H31Cl2N5O4 and a molecular weight of 656.57 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID10842026
Molecular FormulaC35H31Cl2N5O4
Molecular Weight656.57 g/mol
Exact Mass655.18
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(-c3ccccc3)n4C)c2Cl)cc1
InChIInChI=1S/C35H31Cl2N5O4/c1-38-35(45)24-15-12-22(13-16-24)14-19-30(43)39-20-31(44)41(2)27-18-17-26(36)25(32(27)37)21-46-29-11-7-10-28-33(29)40-34(42(28)3)23-8-5-4-6-9-23/h4-19H,20-21H2,1-3H3,(H,38,45)(H,39,43)/b19-14+
InChIKeyFVHSFVCHIJEABK-XMHGGMMESA-N
XLogP6.28
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.57
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10842026) is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-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(-c3ccccc3)n4C)c2Cl)cc1.
What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is FVHSFVCHIJEABK-XMHGGMMESA-N. The full InChI is InChI=1S/C35H31Cl2N5O4/c1-38-35(45)24-15-12-22(13-16-24)14-19-30(43)39-20-31(44)41(2)27-18-17-26(36)25(32(27)37)21-46-29-11-7-10-28-33(29)40-34(42(28)3)23-8-5-4-6-9-23/h4-19H,20-21H2,1-3H3,(H,38,45)(H,39,43)/b19-14+.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 656.57 g/mol, XLogP of 6.28, 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-N-methyl-3-[(1-methyl-2-phenylbenzimidazol-4-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10842026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).