(4-formylphenyl) 4-octoxybenzoate

C22H26O4 — CID 4089388

IUPAC(4-formylphenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H26O4/c1-2-3-4-5-6-7-16-25-20-14-10-19(11-15-20)22(24)26-21-12-8-18(17-23)9-13-21/h8-15,17H,2-7,16H2,1H3
InChIKeyWNLIPBFAERUTMA-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.46
Rot. Bonds11

About (4-formylphenyl) 4-octoxybenzoate

(4-formylphenyl) 4-octoxybenzoate (PubChem CID 4089388) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4-formylphenyl) 4-octoxybenzoate.

Molecular Properties

Compound Name(4-formylphenyl) 4-octoxybenzoate
PubChem CID4089388
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(4-formylphenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H26O4/c1-2-3-4-5-6-7-16-25-20-14-10-19(11-15-20)22(24)26-21-12-8-18(17-23)9-13-21/h8-15,17H,2-7,16H2,1H3
InChIKeyWNLIPBFAERUTMA-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-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-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate
CID 91260263
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 4-octoxybenzoate?
The IUPAC name of (4-formylphenyl) 4-octoxybenzoate (CID 4089388) is (4-formylphenyl) 4-octoxybenzoate.
What is the SMILES notation for (4-formylphenyl) 4-octoxybenzoate?
The canonical SMILES for (4-formylphenyl) 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C=O)cc2)cc1.
What is the InChIKey of (4-formylphenyl) 4-octoxybenzoate?
The InChIKey is WNLIPBFAERUTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-2-3-4-5-6-7-16-25-20-14-10-19(11-15-20)22(24)26-21-12-8-18(17-23)9-13-21/h8-15,17H,2-7,16H2,1H3.
What are the key properties of (4-formylphenyl) 4-octoxybenzoate?
(4-formylphenyl) 4-octoxybenzoate has a molecular weight of 354.45 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 4-octoxybenzoate is sourced from PubChem (CID 4089388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).