1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole

C19H16Cl4N2OS — CID 54183538

IUPAC1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
SMILESClc1ccc(COC(CSc2ccc(Cl)c(Cl)c2)Cn2ccnc2)cc1Cl
InChIInChI=1S/C19H16Cl4N2OS/c20-16-3-1-13(7-18(16)22)10-26-14(9-25-6-5-24-12-25)11-27-15-2-4-17(21)19(23)8-15/h1-8,12,14H,9-11H2
InChIKeyPDNOZIPGIZOPLV-UHFFFAOYSA-N
MW462.23 g/mol
LogP6.87
Rot. Bonds8

About 1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole

1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole (PubChem CID 54183538) has the molecular formula C19H16Cl4N2OS and a molecular weight of 462.23 g/mol. Its IUPAC name is 1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole.

Molecular Properties

Compound Name1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
PubChem CID54183538
Molecular FormulaC19H16Cl4N2OS
Molecular Weight462.23 g/mol
Exact Mass459.97
IUPAC Name1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
SMILESClc1ccc(COC(CSc2ccc(Cl)c(Cl)c2)Cn2ccnc2)cc1Cl
InChIInChI=1S/C19H16Cl4N2OS/c20-16-3-1-13(7-18(16)22)10-26-14(9-25-6-5-24-12-25)11-27-15-2-4-17(21)19(23)8-15/h1-8,12,14H,9-11H2
InChIKeyPDNOZIPGIZOPLV-UHFFFAOYSA-N
XLogP6.87
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.23
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole?
The IUPAC name of 1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole (CID 54183538) is 1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole.
What is the SMILES notation for 1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole?
The canonical SMILES for 1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole is Clc1ccc(COC(CSc2ccc(Cl)c(Cl)c2)Cn2ccnc2)cc1Cl.
What is the InChIKey of 1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole?
The InChIKey is PDNOZIPGIZOPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4N2OS/c20-16-3-1-13(7-18(16)22)10-26-14(9-25-6-5-24-12-25)11-27-15-2-4-17(21)19(23)8-15/h1-8,12,14H,9-11H2.
What are the key properties of 1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole?
1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole has a molecular weight of 462.23 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole is sourced from PubChem (CID 54183538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).