(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate

C22H26O5 — CID 14416252

IUPAC(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)c(O)c2)cc1
InChIInChI=1S/C22H26O5/c1-2-3-4-5-6-7-14-26-19-11-8-17(9-12-19)22(25)27-20-13-10-18(16-23)21(24)15-20/h8-13,15-16,24H,2-7,14H2,1H3
InChIKeyLECVIHILUATRCI-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.16
Rot. Bonds11

About (4-formyl-3-hydroxyphenyl) 4-octoxybenzoate

(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate (PubChem CID 14416252) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (4-formyl-3-hydroxyphenyl) 4-octoxybenzoate.

Molecular Properties

Compound Name(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate
PubChem CID14416252
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)c(O)c2)cc1
InChIInChI=1S/C22H26O5/c1-2-3-4-5-6-7-14-26-19-11-8-17(9-12-19)22(25)27-20-13-10-18(16-23)21(24)15-20/h8-13,15-16,24H,2-7,14H2,1H3
InChIKeyLECVIHILUATRCI-UHFFFAOYSA-N
XLogP5.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-3-hydroxyphenyl) 4-pentoxybenzoate
CID 71420117
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
(4-formyl-3-methoxyphenyl) 4-heptoxybenzoate;4-heptoxybenzoic acid
CID 157129193
[3-hydroxy-4-[(2-hydroxyphenyl)iminomethyl]phenyl] 4-octoxybenzoate
CID 136746724
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of (4-formyl-3-hydroxyphenyl) 4-octoxybenzoate?
The IUPAC name of (4-formyl-3-hydroxyphenyl) 4-octoxybenzoate (CID 14416252) is (4-formyl-3-hydroxyphenyl) 4-octoxybenzoate.
What is the SMILES notation for (4-formyl-3-hydroxyphenyl) 4-octoxybenzoate?
The canonical SMILES for (4-formyl-3-hydroxyphenyl) 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)c(O)c2)cc1.
What is the InChIKey of (4-formyl-3-hydroxyphenyl) 4-octoxybenzoate?
The InChIKey is LECVIHILUATRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-2-3-4-5-6-7-14-26-19-11-8-17(9-12-19)22(25)27-20-13-10-18(16-23)21(24)15-20/h8-13,15-16,24H,2-7,14H2,1H3.
What are the key properties of (4-formyl-3-hydroxyphenyl) 4-octoxybenzoate?
(4-formyl-3-hydroxyphenyl) 4-octoxybenzoate has a molecular weight of 370.45 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-3-hydroxyphenyl) 4-octoxybenzoate is sourced from PubChem (CID 14416252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).