1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one

C49H51N7O9S — CID 161256235

IUPAC1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one
SMILESCO.COCC(=O)Cc1cc(Oc2ccc(C)c([N+](=O)[O-])c2)ccn1.COCC(=O)Cc1cc(Oc2ccc3c(c2)nc(Nc2ccc(C)cc2)n3C)ccn1.Cc1ccc(N=C=S)cc1
InChIInChI=1S/C24H24N4O3.C16H16N2O5.C8H7NS.CH4O/c1-16-4-6-17(7-5-16)26-24-27-22-14-20(8-9-23(22)28(24)2)31-21-10-11-25-18(13-21)12-19(29)15-30-3;1-11-3-4-14(9-16(11)18(20)21)23-15-5-6-17-12(8-15)7-13(19)10-22-2;1-7-2-4-8(5-3-7)9-6-10;1-2/h4-11,13-14H,12,15H2,1-3H3,(H,26,27);3-6,8-9H,7,10H2,1-2H3;2-5H,1H3;2H,1H3
InChIKeyVBYKEVQXQKTGBW-UHFFFAOYSA-N
MW914.05 g/mol
LogP9.76
Rot. Bonds16

About 1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one

1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one (PubChem CID 161256235) has the molecular formula C49H51N7O9S and a molecular weight of 914.05 g/mol. Its IUPAC name is 1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one
PubChem CID161256235
Molecular FormulaC49H51N7O9S
Molecular Weight914.05 g/mol
Exact Mass913.35
IUPAC Name1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one
SMILESCO.COCC(=O)Cc1cc(Oc2ccc(C)c([N+](=O)[O-])c2)ccn1.COCC(=O)Cc1cc(Oc2ccc3c(c2)nc(Nc2ccc(C)cc2)n3C)ccn1.Cc1ccc(N=C=S)cc1
InChIInChI=1S/C24H24N4O3.C16H16N2O5.C8H7NS.CH4O/c1-16-4-6-17(7-5-16)26-24-27-22-14-20(8-9-23(22)28(24)2)31-21-10-11-25-18(13-21)12-19(29)15-30-3;1-11-3-4-14(9-16(11)18(20)21)23-15-5-6-17-12(8-15)7-13(19)10-22-2;1-7-2-4-8(5-3-7)9-6-10;1-2/h4-11,13-14H,12,15H2,1-3H3,(H,26,27);3-6,8-9H,7,10H2,1-2H3;2-5H,1H3;2H,1H3
InChIKeyVBYKEVQXQKTGBW-UHFFFAOYSA-N
XLogP9.76
TPSA202.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.05
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one?
The IUPAC name of 1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one (CID 161256235) is 1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one is CO.COCC(=O)Cc1cc(Oc2ccc(C)c([N+](=O)[O-])c2)ccn1.COCC(=O)Cc1cc(Oc2ccc3c(c2)nc(Nc2ccc(C)cc2)n3C)ccn1.Cc1ccc(N=C=S)cc1.
What is the InChIKey of 1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one?
The InChIKey is VBYKEVQXQKTGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.C16H16N2O5.C8H7NS.CH4O/c1-16-4-6-17(7-5-16)26-24-27-22-14-20(8-9-23(22)28(24)2)31-21-10-11-25-18(13-21)12-19(29)15-30-3;1-11-3-4-14(9-16(11)18(20)21)23-15-5-6-17-12(8-15)7-13(19)10-22-2;1-7-2-4-8(5-3-7)9-6-10;1-2/h4-11,13-14H,12,15H2,1-3H3,(H,26,27);3-6,8-9H,7,10H2,1-2H3;2-5H,1H3;2H,1H3.
What are the key properties of 1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one?
1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one has a molecular weight of 914.05 g/mol, XLogP of 9.76, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-methylbenzene;methanol;1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one;1-methoxy-3-[4-(4-methyl-3-nitrophenoxy)-2-pyridinyl]propan-2-one is sourced from PubChem (CID 161256235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).