methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate

C25H24Cl2F3NO4 — CID 89034200

About methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate

methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate (PubChem CID 89034200) has the molecular formula C25H24Cl2F3NO4 and a molecular weight of 530.37 g/mol. Its IUPAC name is methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate
• PubChem CID: 89034200
• Molecular Formula: C25H24Cl2F3NO4
• Molecular Weight: 530.37 g/mol
• Exact Mass: 529.10
• IUPAC Name: methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate
• SMILES: C=C(/C=C\C(=C/N)[C@@](O)([C@@H](C)c1ccc(-c2ccc(C(=O)OC)c(Cl)c2)cc1Cl)C(F)(F)F)OC
• InChI: InChI=1S/C25H24Cl2F3NO4/c1-14(34-3)5-8-18(13-31)24(33,25(28,29)30)15(2)19-9-6-16(11-21(19)26)17-7-10-20(22(27)12-17)23(32)35-4/h5-13,15,33H,1,31H2,2-4H3/b8-5-,18-13+/t15-,24-/m0/s1
• InChIKey: OSVDOYZMWRUEGZ-ZYEZKECCSA-N
• XLogP: 6.40
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate?

The IUPAC name of methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate (CID 89034200) is methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate.

What is the SMILES notation for methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate?

The canonical SMILES for methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate is C=C(/C=C\C(=C/N)[C@@](O)([C@@H](C)c1ccc(-c2ccc(C(=O)OC)c(Cl)c2)cc1Cl)C(F)(F)F)OC.

What is the InChIKey of methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate?

The InChIKey is OSVDOYZMWRUEGZ-ZYEZKECCSA-N. The full InChI is InChI=1S/C25H24Cl2F3NO4/c1-14(34-3)5-8-18(13-31)24(33,25(28,29)30)15(2)19-9-6-16(11-21(19)26)17-7-10-20(22(27)12-17)23(32)35-4/h5-13,15,33H,1,31H2,2-4H3/b8-5-,18-13+/t15-,24-/m0/s1.

What are the key properties of methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate?

methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate has a molecular weight of 530.37 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate is sourced from PubChem (CID 89034200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).