2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde

C35H46O5 — CID 175013627

IUPAC2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde
SMILESCCCCCCCCOc1ccc(-c2cccc(C=O)c2-c2ccc(OCCCCCCCC)cc2O)c(O)c1
InChIInChI=1S/C35H46O5/c1-3-5-7-9-11-13-22-39-28-18-20-30(33(37)24-28)31-17-15-16-27(26-36)35(31)32-21-19-29(25-34(32)38)40-23-14-12-10-8-6-4-2/h15-21,24-26,37-38H,3-14,22-23H2,1-2H3
InChIKeyZHJQLSGPFIBVQZ-UHFFFAOYSA-N
MW546.75 g/mol
LogP9.72
Rot. Bonds19

About 2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde

2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde (PubChem CID 175013627) has the molecular formula C35H46O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is 2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde.

Molecular Properties

Compound Name2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde
PubChem CID175013627
Molecular FormulaC35H46O5
Molecular Weight546.75 g/mol
Exact Mass546.33
IUPAC Name2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde
SMILESCCCCCCCCOc1ccc(-c2cccc(C=O)c2-c2ccc(OCCCCCCCC)cc2O)c(O)c1
InChIInChI=1S/C35H46O5/c1-3-5-7-9-11-13-22-39-28-18-20-30(33(37)24-28)31-17-15-16-27(26-36)35(31)32-21-19-29(25-34(32)38)40-23-14-12-10-8-6-4-2/h15-21,24-26,37-38H,3-14,22-23H2,1-2H3
InChIKeyZHJQLSGPFIBVQZ-UHFFFAOYSA-N
XLogP9.72
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
5-octoxy-2-[2-[(E)-2-pyridin-2-ylethenyl]phenyl]phenol
CID 175530109
formic acid;3-hexoxyphenol
CID 174800460
4-(2-dodecoxyethoxy)-2-hydroxybenzaldehyde
CID 10291540
3-dodecoxyphenol
CID 15719132
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
4-hexoxybenzene-1,2-diol
CID 23459322
(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate
CID 14416252
5-hexoxy-2-[(Z)-[(Z)-(4-hexoxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 136897173
2-(2-hydroxy-4-nonoxyphenyl)pyrimidin-5-ol
CID 137235231
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde?
The IUPAC name of 2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde (CID 175013627) is 2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde.
What is the SMILES notation for 2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde?
The canonical SMILES for 2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde is CCCCCCCCOc1ccc(-c2cccc(C=O)c2-c2ccc(OCCCCCCCC)cc2O)c(O)c1.
What is the InChIKey of 2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde?
The InChIKey is ZHJQLSGPFIBVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O5/c1-3-5-7-9-11-13-22-39-28-18-20-30(33(37)24-28)31-17-15-16-27(26-36)35(31)32-21-19-29(25-34(32)38)40-23-14-12-10-8-6-4-2/h15-21,24-26,37-38H,3-14,22-23H2,1-2H3.
What are the key properties of 2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde?
2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde has a molecular weight of 546.75 g/mol, XLogP of 9.72, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde is sourced from PubChem (CID 175013627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).