1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C22H18ClF3INO4 — CID 68869270

IUPAC1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(C(F)(F)F)c(Cl)c2)CCN(C(=O)OI)C1Cc1ccccc1
InChIInChI=1S/C22H18ClF3INO4/c1-31-20(29)19-15(14-7-8-16(17(23)12-14)22(24,25)26)9-10-28(21(30)32-27)18(19)11-13-5-3-2-4-6-13/h2-8,12,18H,9-11H2,1H3
InChIKeyNVLHPCQMADATBR-UHFFFAOYSA-N
MW579.74 g/mol
LogP6.09
Rot. Bonds4

About 1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 68869270) has the molecular formula C22H18ClF3INO4 and a molecular weight of 579.74 g/mol. Its IUPAC name is 1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID68869270
Molecular FormulaC22H18ClF3INO4
Molecular Weight579.74 g/mol
Exact Mass578.99
IUPAC Name1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(C(F)(F)F)c(Cl)c2)CCN(C(=O)OI)C1Cc1ccccc1
InChIInChI=1S/C22H18ClF3INO4/c1-31-20(29)19-15(14-7-8-16(17(23)12-14)22(24,25)26)9-10-28(21(30)32-27)18(19)11-13-5-3-2-4-6-13/h2-8,12,18H,9-11H2,1H3
InChIKeyNVLHPCQMADATBR-UHFFFAOYSA-N
XLogP6.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 68869270) is 1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2ccc(C(F)(F)F)c(Cl)c2)CCN(C(=O)OI)C1Cc1ccccc1.
What is the InChIKey of 1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is NVLHPCQMADATBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3INO4/c1-31-20(29)19-15(14-7-8-16(17(23)12-14)22(24,25)26)9-10-28(21(30)32-27)18(19)11-13-5-3-2-4-6-13/h2-8,12,18H,9-11H2,1H3.
What are the key properties of 1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 579.74 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-iodo 5-O-methyl 6-benzyl-4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 68869270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).