2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde

C22H26O6S — CID 90790776

IUPAC2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde
SMILESCOc1cc(Sc2cc(OC)c(OC(C)C)cc2C=O)c(C=O)cc1OC(C)C
InChIInChI=1S/C22H26O6S/c1-13(2)27-19-7-15(11-23)21(9-17(19)25-5)29-22-10-18(26-6)20(28-14(3)4)8-16(22)12-24/h7-14H,1-6H3
InChIKeyYXJGPJHCRZGHBN-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.05
Rot. Bonds10

About 2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde

2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde (PubChem CID 90790776) has the molecular formula C22H26O6S and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde.

Molecular Properties

Compound Name2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde
PubChem CID90790776
Molecular FormulaC22H26O6S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC Name2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde
SMILESCOc1cc(Sc2cc(OC)c(OC(C)C)cc2C=O)c(C=O)cc1OC(C)C
InChIInChI=1S/C22H26O6S/c1-13(2)27-19-7-15(11-23)21(9-17(19)25-5)29-22-10-18(26-6)20(28-14(3)4)8-16(22)12-24/h7-14H,1-6H3
InChIKeyYXJGPJHCRZGHBN-UHFFFAOYSA-N
XLogP5.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde?
The IUPAC name of 2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde (CID 90790776) is 2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde.
What is the SMILES notation for 2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde?
The canonical SMILES for 2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde is COc1cc(Sc2cc(OC)c(OC(C)C)cc2C=O)c(C=O)cc1OC(C)C.
What is the InChIKey of 2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde?
The InChIKey is YXJGPJHCRZGHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6S/c1-13(2)27-19-7-15(11-23)21(9-17(19)25-5)29-22-10-18(26-6)20(28-14(3)4)8-16(22)12-24/h7-14H,1-6H3.
What are the key properties of 2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde?
2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde has a molecular weight of 418.51 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-5-methoxy-4-propan-2-yloxyphenyl)sulfanyl-4-methoxy-5-propan-2-yloxybenzaldehyde is sourced from PubChem (CID 90790776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).