7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde

C34H27Cl2N3O4 — CID 135156557

About 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde

7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde (PubChem CID 135156557) has the molecular formula C34H27Cl2N3O4 and a molecular weight of 612.51 g/mol. Its IUPAC name is 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde
• PubChem CID: 135156557
• Molecular Formula: C34H27Cl2N3O4
• Molecular Weight: 612.51 g/mol
• Exact Mass: 611.14
• IUPAC Name: 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde
• SMILES: Cc1c(-c2nc3cc(C=O)cc(Cl)c3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC(O)C4)cc(Cl)c3o2)c1C
• InChI: InChI=1S/C34H27Cl2N3O4/c1-18-23(24-6-4-8-26(19(24)2)34-38-30-14-21(17-40)12-28(36)32(30)43-34)5-3-7-25(18)33-37-29-13-20(11-27(35)31(29)42-33)15-39-10-9-22(41)16-39/h3-8,11-14,17,22,41H,9-10,15-16H2,1-2H3
• InChIKey: ZXYWRZQVFCOEDK-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 92.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.51
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?

The IUPAC name of 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde (CID 135156557) is 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde.

What is the SMILES notation for 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?

The canonical SMILES for 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde is Cc1c(-c2nc3cc(C=O)cc(Cl)c3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC(O)C4)cc(Cl)c3o2)c1C.

What is the InChIKey of 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?

The InChIKey is ZXYWRZQVFCOEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2N3O4/c1-18-23(24-6-4-8-26(19(24)2)34-38-30-14-21(17-40)12-28(36)32(30)43-34)5-3-7-25(18)33-37-29-13-20(11-27(35)31(29)42-33)15-39-10-9-22(41)16-39/h3-8,11-14,17,22,41H,9-10,15-16H2,1-2H3.

What are the key properties of 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde?

7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 612.51 g/mol, XLogP of 8.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 135156557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).