4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde

C32H31ClFN3O4 — CID 170645134

About 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde

4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde (PubChem CID 170645134) has the molecular formula C32H31ClFN3O4 and a molecular weight of 576.07 g/mol. Its IUPAC name is 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde
• PubChem CID: 170645134
• Molecular Formula: C32H31ClFN3O4
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.20
• IUPAC Name: 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde
• SMILES: [H]/N=C/c1c(Nc2cc(OC)c(C=O)c(OC)c2)cccc1-c1cccc(-c2cc(F)c(CN(C)C)c(OC)c2)c1Cl
• InChI: InChI=1S/C32H31ClFN3O4/c1-37(2)17-25-27(34)12-19(13-29(25)39-3)21-8-6-10-23(32(21)33)22-9-7-11-28(24(22)16-35)36-20-14-30(40-4)26(18-38)31(15-20)41-5/h6-16,18,35-36H,17H2,1-5H3/b35-16+
• InChIKey: UWEWIWSVAXTXFT-QNVXDBMFSA-N
• XLogP: 7.45
• TPSA: 83.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde?

The IUPAC name of 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde (CID 170645134) is 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde.

What is the SMILES notation for 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde?

The canonical SMILES for 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde is [H]/N=C/c1c(Nc2cc(OC)c(C=O)c(OC)c2)cccc1-c1cccc(-c2cc(F)c(CN(C)C)c(OC)c2)c1Cl.

What is the InChIKey of 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde?

The InChIKey is UWEWIWSVAXTXFT-QNVXDBMFSA-N. The full InChI is InChI=1S/C32H31ClFN3O4/c1-37(2)17-25-27(34)12-19(13-29(25)39-3)21-8-6-10-23(32(21)33)22-9-7-11-28(24(22)16-35)36-20-14-30(40-4)26(18-38)31(15-20)41-5/h6-16,18,35-36H,17H2,1-5H3/b35-16+.

What are the key properties of 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde?

4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde has a molecular weight of 576.07 g/mol, XLogP of 7.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-chloro-3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]phenyl]-2-methanimidoylanilino]-2,6-dimethoxybenzaldehyde is sourced from PubChem (CID 170645134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).