ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate

C24H24Cl2N4O4S — CID 140652700

IUPACethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccc(C(Cl)OCCOCSCc4cccc(Cl)c4)cc3[nH]2)c1
InChIInChI=1S/C24H24Cl2N4O4S/c1-2-33-23(31)18-12-27-30(13-18)24-28-20-7-6-17(11-21(20)29-24)22(26)34-9-8-32-15-35-14-16-4-3-5-19(25)10-16/h3-7,10-13,22H,2,8-9,14-15H2,1H3,(H,28,29)
InChIKeyHZSKGASSSVUBSO-UHFFFAOYSA-N
MW535.45 g/mol
LogP5.74
Rot. Bonds12

About ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate

ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate (PubChem CID 140652700) has the molecular formula C24H24Cl2N4O4S and a molecular weight of 535.45 g/mol. Its IUPAC name is ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate
PubChem CID140652700
Molecular FormulaC24H24Cl2N4O4S
Molecular Weight535.45 g/mol
Exact Mass534.09
IUPAC Nameethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccc(C(Cl)OCCOCSCc4cccc(Cl)c4)cc3[nH]2)c1
InChIInChI=1S/C24H24Cl2N4O4S/c1-2-33-23(31)18-12-27-30(13-18)24-28-20-7-6-17(11-21(20)29-24)22(26)34-9-8-32-15-35-14-16-4-3-5-19(25)10-16/h3-7,10-13,22H,2,8-9,14-15H2,1H3,(H,28,29)
InChIKeyHZSKGASSSVUBSO-UHFFFAOYSA-N
XLogP5.74
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 58156012
CID 58156012
CID 174791980
CID 174791980

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate (CID 140652700) is ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccc(C(Cl)OCCOCSCc4cccc(Cl)c4)cc3[nH]2)c1.
What is the InChIKey of ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate?
The InChIKey is HZSKGASSSVUBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4S/c1-2-33-23(31)18-12-27-30(13-18)24-28-20-7-6-17(11-21(20)29-24)22(26)34-9-8-32-15-35-14-16-4-3-5-19(25)10-16/h3-7,10-13,22H,2,8-9,14-15H2,1H3,(H,28,29).
What are the key properties of ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate?
ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate has a molecular weight of 535.45 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[chloro-[2-[(3-chlorophenyl)methylsulfanylmethoxy]ethoxy]methyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 140652700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).