5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde

C40H37ClFN3O6 — CID 140933623

IUPAC5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde
SMILES[C-]#[N+]c1cncc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(OCC(OCC)OCC)cc5F)c4C)c3C)c(Cl)cc2C=O)c1
InChIInChI=1S/C40H37ClFN3O6/c1-6-47-38(48-7-2)24-49-31-14-15-35(37(42)18-31)34-13-9-12-33(26(34)4)32-11-8-10-28(25(32)3)23-51-40-36(41)17-29(21-46)39(45-40)50-22-27-16-30(43-5)20-44-19-27/h8-21,38H,6-7,22-24H2,1-4H3
InChIKeyGLOQPMCZTKFGCX-UHFFFAOYSA-N
MW710.20 g/mol
LogP9.52
Rot. Bonds16

About 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde

5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde (PubChem CID 140933623) has the molecular formula C40H37ClFN3O6 and a molecular weight of 710.20 g/mol. Its IUPAC name is 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde
PubChem CID140933623
Molecular FormulaC40H37ClFN3O6
Molecular Weight710.20 g/mol
Exact Mass709.24
IUPAC Name5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde
SMILES[C-]#[N+]c1cncc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(OCC(OCC)OCC)cc5F)c4C)c3C)c(Cl)cc2C=O)c1
InChIInChI=1S/C40H37ClFN3O6/c1-6-47-38(48-7-2)24-49-31-14-15-35(37(42)18-31)34-13-9-12-33(26(34)4)32-11-8-10-28(25(32)3)23-51-40-36(41)17-29(21-46)39(45-40)50-22-27-16-30(43-5)20-44-19-27/h8-21,38H,6-7,22-24H2,1-4H3
InChIKeyGLOQPMCZTKFGCX-UHFFFAOYSA-N
XLogP9.52
TPSA93.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.20
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde?
The IUPAC name of 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde (CID 140933623) is 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde?
The canonical SMILES for 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde is [C-]#[N+]c1cncc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(OCC(OCC)OCC)cc5F)c4C)c3C)c(Cl)cc2C=O)c1.
What is the InChIKey of 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde?
The InChIKey is GLOQPMCZTKFGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClFN3O6/c1-6-47-38(48-7-2)24-49-31-14-15-35(37(42)18-31)34-13-9-12-33(26(34)4)32-11-8-10-28(25(32)3)23-51-40-36(41)17-29(21-46)39(45-40)50-22-27-16-30(43-5)20-44-19-27/h8-21,38H,6-7,22-24H2,1-4H3.
What are the key properties of 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde?
5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde has a molecular weight of 710.20 g/mol, XLogP of 9.52, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[3-[3-[4-(2,2-diethoxyethoxy)-2-fluorophenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-isocyano-3-pyridinyl)methoxy]pyridine-3-carbaldehyde is sourced from PubChem (CID 140933623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).