[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

C29H29Cl2N3O3 — CID 3527784

About [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 3527784) has the molecular formula C29H29Cl2N3O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 3527784
• Molecular Formula: C29H29Cl2N3O3
• Molecular Weight: 538.48 g/mol
• Exact Mass: 537.16
• IUPAC Name: [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: CC1C(Cn2cnc(Cl)c2Cl)OC(c2cccc(-c3cccc(CN)c3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C29H29Cl2N3O3/c1-18-25(15-34-17-33-27(30)28(34)31)36-29(37-26(18)21-10-8-19(16-35)9-11-21)24-7-3-6-23(13-24)22-5-2-4-20(12-22)14-32/h2-13,17-18,25-26,29,35H,14-16,32H2,1H3
• InChIKey: LPKLAJKQSVWITP-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 3527784) is [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is CC1C(Cn2cnc(Cl)c2Cl)OC(c2cccc(-c3cccc(CN)c3)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is LPKLAJKQSVWITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O3/c1-18-25(15-34-17-33-27(30)28(34)31)36-29(37-26(18)21-10-8-19(16-35)9-11-21)24-7-3-6-23(13-24)22-5-2-4-20(12-22)14-32/h2-13,17-18,25-26,29,35H,14-16,32H2,1H3.

What are the key properties of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 538.48 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-dichloroimidazol-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 3527784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).