2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde

C66H76Cl2N6O8 — CID 160984344

About 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde

2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde (PubChem CID 160984344) has the molecular formula C66H76Cl2N6O8 and a molecular weight of 1152.27 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde
• PubChem CID: 160984344
• Molecular Formula: C66H76Cl2N6O8
• Molecular Weight: 1152.27 g/mol
• Exact Mass: 1150.51
• IUPAC Name: 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde
• SMILES: CC(C)Oc1ccc(C(=O)CN(Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)Cc2ccccc2O)cc1Cl.CC(C)Oc1ccc(C(=O)CN)cc1Cl.Cn1cc(-c2ccc(C=O)cc2)nc1C(C)(C)C.O=Cc1ccccc1O
• InChI: InChI=1S/C33H38ClN3O3.C15H18N2O.C11H14ClNO2.C7H6O2/c1-22(2)40-31-16-15-25(17-27(31)34)30(39)21-37(19-26-9-7-8-10-29(26)38)18-23-11-13-24(14-12-23)28-20-36(6)32(35-28)33(3,4)5;1-15(2,3)14-16-13(9-17(14)4)12-7-5-11(10-18)6-8-12;1-7(2)15-11-4-3-8(5-9(11)12)10(14)6-13;8-5-6-3-1-2-4-7(6)9/h7-17,20,22,38H,18-19,21H2,1-6H3;5-10H,1-4H3;3-5,7H,6,13H2,1-2H3;1-5,9H
• InChIKey: SZXSPUSEJQQRJH-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 192.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.27
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde?

The IUPAC name of 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde (CID 160984344) is 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde.

What is the SMILES notation for 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde?

The canonical SMILES for 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde is CC(C)Oc1ccc(C(=O)CN(Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)Cc2ccccc2O)cc1Cl.CC(C)Oc1ccc(C(=O)CN)cc1Cl.Cn1cc(-c2ccc(C=O)cc2)nc1C(C)(C)C.O=Cc1ccccc1O.

What is the InChIKey of 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde?

The InChIKey is SZXSPUSEJQQRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O3.C15H18N2O.C11H14ClNO2.C7H6O2/c1-22(2)40-31-16-15-25(17-27(31)34)30(39)21-37(19-26-9-7-8-10-29(26)38)18-23-11-13-24(14-12-23)28-20-36(6)32(35-28)33(3,4)5;1-15(2,3)14-16-13(9-17(14)4)12-7-5-11(10-18)6-8-12;1-7(2)15-11-4-3-8(5-9(11)12)10(14)6-13;8-5-6-3-1-2-4-7(6)9/h7-17,20,22,38H,18-19,21H2,1-6H3;5-10H,1-4H3;3-5,7H,6,13H2,1-2H3;1-5,9H.

What are the key properties of 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde?

2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde has a molecular weight of 1152.27 g/mol, XLogP of 14.09, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde is sourced from PubChem (CID 160984344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).