acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol

C80H93Cl2F3N12O9 — CID 159232372

IUPACacetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol
SMILESCC(=O)O.CC1(N)CC1.CCN(Cc1ncc(-c2ccc(O)cc2)n1C)C1(C)CC1.CCN(Cc1ncc(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)n1C)C1(C)CC1.Cn1c(-c2ccc(O)cc2)cnc1C=O.Cn1c(-c2ccc(O)cc2)cnc1CNC1(C)CC1.O=Cc1c(F)cc(Cl)cc1F
InChIInChI=1S/C24H25ClFN3O2.C17H23N3O.C15H19N3O.C11H10N2O2.C7H3ClF2O.C4H9N.C2H4O2/c1-4-29(24(2)9-10-24)14-23-27-13-21(28(23)3)16-5-7-18(8-6-16)31-22-12-17(25)11-20(26)19(22)15-30;1-4-20(17(2)9-10-17)12-16-18-11-15(19(16)3)13-5-7-14(21)8-6-13;1-15(7-8-15)17-10-14-16-9-13(18(14)2)11-3-5-12(19)6-4-11;1-13-10(6-12-11(13)7-14)8-2-4-9(15)5-3-8;8-4-1-6(9)5(3-11)7(10)2-4;1-4(5)2-3-4;1-2(3)4/h5-8,11-13,15H,4,9-10,14H2,1-3H3;5-8,11,21H,4,9-10,12H2,1-3H3;3-6,9,17,19H,7-8,10H2,1-2H3;2-7,15H,1H3;1-3H;2-3,5H2,1H3;1H3,(H,3,4)
InChIKeyWLHJSEYXWWUSTL-UHFFFAOYSA-N
MW1494.60 g/mol
LogP16.09
Rot. Bonds20

About acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol

acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol (PubChem CID 159232372) has the molecular formula C80H93Cl2F3N12O9 and a molecular weight of 1494.60 g/mol. Its IUPAC name is acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol.

Molecular Properties

Compound Nameacetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol
PubChem CID159232372
Molecular FormulaC80H93Cl2F3N12O9
Molecular Weight1494.60 g/mol
Exact Mass1492.65
IUPAC Nameacetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol
SMILESCC(=O)O.CC1(N)CC1.CCN(Cc1ncc(-c2ccc(O)cc2)n1C)C1(C)CC1.CCN(Cc1ncc(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)n1C)C1(C)CC1.Cn1c(-c2ccc(O)cc2)cnc1C=O.Cn1c(-c2ccc(O)cc2)cnc1CNC1(C)CC1.O=Cc1c(F)cc(Cl)cc1F
InChIInChI=1S/C24H25ClFN3O2.C17H23N3O.C15H19N3O.C11H10N2O2.C7H3ClF2O.C4H9N.C2H4O2/c1-4-29(24(2)9-10-24)14-23-27-13-21(28(23)3)16-5-7-18(8-6-16)31-22-12-17(25)11-20(26)19(22)15-30;1-4-20(17(2)9-10-17)12-16-18-11-15(19(16)3)13-5-7-14(21)8-6-13;1-15(7-8-15)17-10-14-16-9-13(18(14)2)11-3-5-12(19)6-4-11;1-13-10(6-12-11(13)7-14)8-2-4-9(15)5-3-8;8-4-1-6(9)5(3-11)7(10)2-4;1-4(5)2-3-4;1-2(3)4/h5-8,11-13,15H,4,9-10,14H2,1-3H3;5-8,11,21H,4,9-10,12H2,1-3H3;3-6,9,17,19H,7-8,10H2,1-2H3;2-7,15H,1H3;1-3H;2-3,5H2,1H3;1H3,(H,3,4)
InChIKeyWLHJSEYXWWUSTL-UHFFFAOYSA-N
XLogP16.09
TPSA274.24 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001494.60
LogP ≤ 516.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol?
The IUPAC name of acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol (CID 159232372) is acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol.
What is the SMILES notation for acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol?
The canonical SMILES for acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol is CC(=O)O.CC1(N)CC1.CCN(Cc1ncc(-c2ccc(O)cc2)n1C)C1(C)CC1.CCN(Cc1ncc(-c2ccc(Oc3cc(Cl)cc(F)c3C=O)cc2)n1C)C1(C)CC1.Cn1c(-c2ccc(O)cc2)cnc1C=O.Cn1c(-c2ccc(O)cc2)cnc1CNC1(C)CC1.O=Cc1c(F)cc(Cl)cc1F.
What is the InChIKey of acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol?
The InChIKey is WLHJSEYXWWUSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O2.C17H23N3O.C15H19N3O.C11H10N2O2.C7H3ClF2O.C4H9N.C2H4O2/c1-4-29(24(2)9-10-24)14-23-27-13-21(28(23)3)16-5-7-18(8-6-16)31-22-12-17(25)11-20(26)19(22)15-30;1-4-20(17(2)9-10-17)12-16-18-11-15(19(16)3)13-5-7-14(21)8-6-13;1-15(7-8-15)17-10-14-16-9-13(18(14)2)11-3-5-12(19)6-4-11;1-13-10(6-12-11(13)7-14)8-2-4-9(15)5-3-8;8-4-1-6(9)5(3-11)7(10)2-4;1-4(5)2-3-4;1-2(3)4/h5-8,11-13,15H,4,9-10,14H2,1-3H3;5-8,11,21H,4,9-10,12H2,1-3H3;3-6,9,17,19H,7-8,10H2,1-2H3;2-7,15H,1H3;1-3H;2-3,5H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol?
acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol has a molecular weight of 1494.60 g/mol, XLogP of 16.09, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-chloro-2,6-difluorobenzaldehyde;4-chloro-2-[4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorobenzaldehyde;4-[2-[[ethyl-(1-methylcyclopropyl)amino]methyl]-3-methylimidazol-4-yl]phenol;5-(4-hydroxyphenyl)-1-methylimidazole-2-carbaldehyde;1-methylcyclopropan-1-amine;4-[3-methyl-2-[[(1-methylcyclopropyl)amino]methyl]imidazol-4-yl]phenol is sourced from PubChem (CID 159232372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).