1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole

C48H50Cl4N12O6 — CID 173109412

IUPAC1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole
SMILESC=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1.c1coc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H14Cl2N2O.C14H18ClN3O2.C11H8N2O.C9H10ClN5O2/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11;1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h2-6,8,10,14H,1,7,9H2;4-9,12-13,19H,1-3H3;1-7H,(H,12,13);1-2,5H,3-4,6H2,(H,11,13)
InChIKeyFSEOFRNCXCTMTK-UHFFFAOYSA-N
MW1032.82 g/mol
LogP10.56
Rot. Bonds14

About 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole (PubChem CID 173109412) has the molecular formula C48H50Cl4N12O6 and a molecular weight of 1032.82 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole
PubChem CID173109412
Molecular FormulaC48H50Cl4N12O6
Molecular Weight1032.82 g/mol
Exact Mass1030.27
IUPAC Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole
SMILESC=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1.c1coc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H14Cl2N2O.C14H18ClN3O2.C11H8N2O.C9H10ClN5O2/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11;1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h2-6,8,10,14H,1,7,9H2;4-9,12-13,19H,1-3H3;1-7H,(H,12,13);1-2,5H,3-4,6H2,(H,11,13)
InChIKeyFSEOFRNCXCTMTK-UHFFFAOYSA-N
XLogP10.56
TPSA212.70 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.82
LogP ≤ 510.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole?
The IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole (CID 173109412) is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole.
What is the SMILES notation for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole?
The canonical SMILES for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole is C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1.c1coc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole?
The InChIKey is FSEOFRNCXCTMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O.C14H18ClN3O2.C11H8N2O.C9H10ClN5O2/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11;1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h2-6,8,10,14H,1,7,9H2;4-9,12-13,19H,1-3H3;1-7H,(H,12,13);1-2,5H,3-4,6H2,(H,11,13).
What are the key properties of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole?
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole has a molecular weight of 1032.82 g/mol, XLogP of 10.56, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole;2-(furan-2-yl)-1H-benzimidazole is sourced from PubChem (CID 173109412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).