6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde

C32H32N2O10S2 — CID 135361981

IUPAC6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(C=O)cc4S(C)(=O)=O)c3C)c2C)c(S(C)(=O)=O)cc1C=O
InChIInChI=1S/C32H32N2O10S2/c1-19-21(17-43-31-27(45(5,37)38)13-23(15-35)29(33-31)41-3)9-7-11-25(19)26-12-8-10-22(20(26)2)18-44-32-28(46(6,39)40)14-24(16-36)30(34-32)42-4/h7-16H,17-18H2,1-6H3
InChIKeyPZQGGLQPMOERSV-UHFFFAOYSA-N
MW668.75 g/mol
LogP4.37
Rot. Bonds13

About 6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde

6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde (PubChem CID 135361981) has the molecular formula C32H32N2O10S2 and a molecular weight of 668.75 g/mol. Its IUPAC name is 6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde
PubChem CID135361981
Molecular FormulaC32H32N2O10S2
Molecular Weight668.75 g/mol
Exact Mass668.15
IUPAC Name6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde
SMILESCOc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(C=O)cc4S(C)(=O)=O)c3C)c2C)c(S(C)(=O)=O)cc1C=O
InChIInChI=1S/C32H32N2O10S2/c1-19-21(17-43-31-27(45(5,37)38)13-23(15-35)29(33-31)41-3)9-7-11-25(19)26-12-8-10-22(20(26)2)18-44-32-28(46(6,39)40)14-24(16-36)30(34-32)42-4/h7-16H,17-18H2,1-6H3
InChIKeyPZQGGLQPMOERSV-UHFFFAOYSA-N
XLogP4.37
TPSA165.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde?
The IUPAC name of 6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde (CID 135361981) is 6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde?
The canonical SMILES for 6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(C=O)cc4S(C)(=O)=O)c3C)c2C)c(S(C)(=O)=O)cc1C=O.
What is the InChIKey of 6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde?
The InChIKey is PZQGGLQPMOERSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O10S2/c1-19-21(17-43-31-27(45(5,37)38)13-23(15-35)29(33-31)41-3)9-7-11-25(19)26-12-8-10-22(20(26)2)18-44-32-28(46(6,39)40)14-24(16-36)30(34-32)42-4/h7-16H,17-18H2,1-6H3.
What are the key properties of 6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde?
6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde has a molecular weight of 668.75 g/mol, XLogP of 4.37, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-[(5-formyl-6-methoxy-3-methylsulfonyl-2-pyridinyl)oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-methylsulfonylpyridine-3-carbaldehyde is sourced from PubChem (CID 135361981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).