4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde

C32H38O6 — CID 176682328

IUPAC4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2cc(OCCCCCCO)c(-c3ccc(C=O)cc3)cc2OCCCCCCO)cc1
InChIInChI=1S/C32H38O6/c33-17-5-1-3-7-19-37-31-21-30(28-15-11-26(24-36)12-16-28)32(38-20-8-4-2-6-18-34)22-29(31)27-13-9-25(23-35)10-14-27/h9-16,21-24,33-34H,1-8,17-20H2
InChIKeyDLQCVHBCQLWYEZ-UHFFFAOYSA-N
MW518.65 g/mol
LogP6.51
Rot. Bonds18

About 4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde

4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde (PubChem CID 176682328) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde
PubChem CID176682328
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2cc(OCCCCCCO)c(-c3ccc(C=O)cc3)cc2OCCCCCCO)cc1
InChIInChI=1S/C32H38O6/c33-17-5-1-3-7-19-37-31-21-30(28-15-11-26(24-36)12-16-28)32(38-20-8-4-2-6-18-34)22-29(31)27-13-9-25(23-35)10-14-27/h9-16,21-24,33-34H,1-8,17-20H2
InChIKeyDLQCVHBCQLWYEZ-UHFFFAOYSA-N
XLogP6.51
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde?
The IUPAC name of 4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde (CID 176682328) is 4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde.
What is the SMILES notation for 4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde?
The canonical SMILES for 4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde is O=Cc1ccc(-c2cc(OCCCCCCO)c(-c3ccc(C=O)cc3)cc2OCCCCCCO)cc1.
What is the InChIKey of 4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde?
The InChIKey is DLQCVHBCQLWYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6/c33-17-5-1-3-7-19-37-31-21-30(28-15-11-26(24-36)12-16-28)32(38-20-8-4-2-6-18-34)22-29(31)27-13-9-25(23-35)10-14-27/h9-16,21-24,33-34H,1-8,17-20H2.
What are the key properties of 4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde?
4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde has a molecular weight of 518.65 g/mol, XLogP of 6.51, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde is sourced from PubChem (CID 176682328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).