1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate

C93H81Cl4FN12O12 — CID 159935163

About 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate

1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate (PubChem CID 159935163) has the molecular formula C93H81Cl4FN12O12 and a molecular weight of 1720.56 g/mol. Its IUPAC name is 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate.

Molecular Properties

• Compound Name: 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate
• PubChem CID: 159935163
• Molecular Formula: C93H81Cl4FN12O12
• Molecular Weight: 1720.56 g/mol
• Exact Mass: 1717.49
• IUPAC Name: 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate
• SMILES: CCOC(=O)c1ccc(C)cc1.CCOC(=O)c1ccc(O)cc1.COc1ccc(COc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)cc1.Cc1ccc(CCl)cc1.Clc1nccnc1Cl.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2nccnc2Cl)cc1)c1nc2ccccc2[nH]1.[2H]CF.c1ccc2[nH]cnc2c1
• InChI: InChI=1S/C22H18N2O3.C18H11ClN4O2.C14H10N2O2.C10H12O2.C9H10O3.C8H9Cl.C7H6N2.C4H2Cl2N2.CH3F/c1-26-17-10-6-15(7-11-17)14-27-18-12-8-16(9-13-18)21(25)22-23-19-4-2-3-5-20(19)24-22;19-16-18(21-10-9-20-16)25-12-7-5-11(6-8-12)15(24)17-22-13-3-1-2-4-14(13)23-17;17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;1-3-12-10(11)9-6-4-8(2)5-7-9;1-2-12-9(11)7-3-5-8(10)6-4-7;1-7-2-4-8(6-9)5-3-7;1-2-4-7-6(3-1)8-5-9-7;5-3-4(6)8-2-1-7-3;1-2/h2-13H,14H2,1H3,(H,23,24);1-10H,(H,22,23);1-8,17H,(H,15,16);4-7H,3H2,1-2H3;3-6,10H,2H2,1H3;2-5H,6H2,1H3;1-5H,(H,8,9);1-2H;1H3/i;;;;;;;;1D
• InChIKey: OADQIBJCNVGBIX-HDXUJGPXSA-N
• XLogP: 21.32
• TPSA: 338.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1720.56
LogP ≤ 5	21.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate?

The IUPAC name of 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate (CID 159935163) is 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate.

What is the SMILES notation for 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate?

The canonical SMILES for 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate is CCOC(=O)c1ccc(C)cc1.CCOC(=O)c1ccc(O)cc1.COc1ccc(COc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)cc1.Cc1ccc(CCl)cc1.Clc1nccnc1Cl.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2nccnc2Cl)cc1)c1nc2ccccc2[nH]1.[2H]CF.c1ccc2[nH]cnc2c1.

What is the InChIKey of 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate?

The InChIKey is OADQIBJCNVGBIX-HDXUJGPXSA-N. The full InChI is InChI=1S/C22H18N2O3.C18H11ClN4O2.C14H10N2O2.C10H12O2.C9H10O3.C8H9Cl.C7H6N2.C4H2Cl2N2.CH3F/c1-26-17-10-6-15(7-11-17)14-27-18-12-8-16(9-13-18)21(25)22-23-19-4-2-3-5-20(19)24-22;19-16-18(21-10-9-20-16)25-12-7-5-11(6-8-12)15(24)17-22-13-3-1-2-4-14(13)23-17;17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;1-3-12-10(11)9-6-4-8(2)5-7-9;1-2-12-9(11)7-3-5-8(10)6-4-7;1-7-2-4-8(6-9)5-3-7;1-2-4-7-6(3-1)8-5-9-7;5-3-4(6)8-2-1-7-3;1-2/h2-13H,14H2,1H3,(H,23,24);1-10H,(H,22,23);1-8,17H,(H,15,16);4-7H,3H2,1-2H3;3-6,10H,2H2,1H3;2-5H,6H2,1H3;1-5H,(H,8,9);1-2H;1H3/i;;;;;;;;1D.

What are the key properties of 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate?

1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate has a molecular weight of 1720.56 g/mol, XLogP of 21.32, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1H-benzimidazol-2-yl-[4-(3-chloropyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanone;1-(chloromethyl)-4-methylbenzene;deuterio(fluoro)methane;2,3-dichloropyrazine;ethyl 4-hydroxybenzoate;ethyl 4-methylbenzoate is sourced from PubChem (CID 159935163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).