methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone

C33H30ClFN2O3 — CID 145157030

About methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone

methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone (PubChem CID 145157030) has the molecular formula C33H30ClFN2O3 and a molecular weight of 557.07 g/mol. Its IUPAC name is methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone
• PubChem CID: 145157030
• Molecular Formula: C33H30ClFN2O3
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.19
• IUPAC Name: methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone
• SMILES: CNc1ccc(-c2ccc(CN(C)c3cc(F)cc(/C=C/C(=O)OC)c3)c(Cl)c2)cc1.O=C=Cc1ccccc1
• InChI: InChI=1S/C25H24ClFN2O2.C8H6O/c1-28-22-9-7-18(8-10-22)19-5-6-20(24(26)14-19)16-29(2)23-13-17(12-21(27)15-23)4-11-25(30)31-3;9-7-6-8-4-2-1-3-5-8/h4-15,28H,16H2,1-3H3;1-6H/b11-4+
• InChIKey: QRCCMKGGIOIXGE-SODSUQDMSA-N
• XLogP: 7.54
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone?

The IUPAC name of methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone (CID 145157030) is methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone.

What is the SMILES notation for methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone?

The canonical SMILES for methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone is CNc1ccc(-c2ccc(CN(C)c3cc(F)cc(/C=C/C(=O)OC)c3)c(Cl)c2)cc1.O=C=Cc1ccccc1.

What is the InChIKey of methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone?

The InChIKey is QRCCMKGGIOIXGE-SODSUQDMSA-N. The full InChI is InChI=1S/C25H24ClFN2O2.C8H6O/c1-28-22-9-7-18(8-10-22)19-5-6-20(24(26)14-19)16-29(2)23-13-17(12-21(27)15-23)4-11-25(30)31-3;9-7-6-8-4-2-1-3-5-8/h4-15,28H,16H2,1-3H3;1-6H/b11-4+;.

What are the key properties of methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone?

methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone has a molecular weight of 557.07 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[[2-chloro-4-[4-(methylamino)phenyl]phenyl]methyl-methylamino]-5-fluorophenyl]prop-2-enoate;2-phenylethenone is sourced from PubChem (CID 145157030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).