6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde

C29H24Cl2N4O3 — CID 146207087

About 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde

6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde (PubChem CID 146207087) has the molecular formula C29H24Cl2N4O3 and a molecular weight of 547.44 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
• PubChem CID: 146207087
• Molecular Formula: C29H24Cl2N4O3
• Molecular Weight: 547.44 g/mol
• Exact Mass: 546.12
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
• SMILES: COc1cc(-c2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)ccc1NC1=NCCN1
• InChI: InChI=1S/C29H24Cl2N4O3/c1-37-25-15-17(9-12-24(25)35-29-32-13-14-33-29)19-5-3-6-20(26(19)30)21-7-4-8-22(27(21)31)23-11-10-18(16-36)28(34-23)38-2/h3-12,15-16H,13-14H2,1-2H3,(H2,32,33,35)
• InChIKey: QNYBFIVATRJGCD-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 84.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
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 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

The IUPAC name of 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde (CID 146207087) is 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde.

What is the SMILES notation for 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde is COc1cc(-c2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)ccc1NC1=NCCN1.

What is the InChIKey of 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

The InChIKey is QNYBFIVATRJGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N4O3/c1-37-25-15-17(9-12-24(25)35-29-32-13-14-33-29)19-5-3-6-20(26(19)30)21-7-4-8-22(27(21)31)23-11-10-18(16-36)28(34-23)38-2/h3-12,15-16H,13-14H2,1-2H3,(H2,32,33,35).

What are the key properties of 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 547.44 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-3-[2-chloro-3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxyphenyl]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 146207087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).