4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C32H29Cl2N5O4 — CID 67635930

IUPAC4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=CC(=O)NCc2cccn2-c2ccc(Cl)c(CC(OC)Oc3cccc4[nH]cnc34)c2Cl)cc1
InChIInChI=1S/C32H29Cl2N5O4/c1-35-32(41)21-11-8-20(9-12-21)10-15-28(40)36-18-22-5-4-16-39(22)26-14-13-24(33)23(30(26)34)17-29(42-2)43-27-7-3-6-25-31(27)38-19-37-25/h3-16,19,29H,17-18H2,1-2H3,(H,35,41)(H,36,40)(H,37,38)
InChIKeyDFASHFHMLXAKRT-UHFFFAOYSA-N
MW618.52 g/mol
LogP5.94
Rot. Bonds11

About 4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 67635930) has the molecular formula C32H29Cl2N5O4 and a molecular weight of 618.52 g/mol. Its IUPAC name is 4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID67635930
Molecular FormulaC32H29Cl2N5O4
Molecular Weight618.52 g/mol
Exact Mass617.16
IUPAC Name4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=CC(=O)NCc2cccn2-c2ccc(Cl)c(CC(OC)Oc3cccc4[nH]cnc34)c2Cl)cc1
InChIInChI=1S/C32H29Cl2N5O4/c1-35-32(41)21-11-8-20(9-12-21)10-15-28(40)36-18-22-5-4-16-39(22)26-14-13-24(33)23(30(26)34)17-29(42-2)43-27-7-3-6-25-31(27)38-19-37-25/h3-16,19,29H,17-18H2,1-2H3,(H,35,41)(H,36,40)(H,37,38)
InChIKeyDFASHFHMLXAKRT-UHFFFAOYSA-N
XLogP5.94
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.52
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 67635930) is 4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(C=CC(=O)NCc2cccn2-c2ccc(Cl)c(CC(OC)Oc3cccc4[nH]cnc34)c2Cl)cc1.
What is the InChIKey of 4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is DFASHFHMLXAKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O4/c1-35-32(41)21-11-8-20(9-12-21)10-15-28(40)36-18-22-5-4-16-39(22)26-14-13-24(33)23(30(26)34)17-29(42-2)43-27-7-3-6-25-31(27)38-19-37-25/h3-16,19,29H,17-18H2,1-2H3,(H,35,41)(H,36,40)(H,37,38).
What are the key properties of 4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 618.52 g/mol, XLogP of 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 67635930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).