(4-pentylphenyl) 4-formylbenzoate

C19H20O3 — CID 14085632

IUPAC(4-pentylphenyl) 4-formylbenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H20O3/c1-2-3-4-5-15-8-12-18(13-9-15)22-19(21)17-10-6-16(14-20)7-11-17/h6-14H,2-5H2,1H3
InChIKeyUXGVOQITUQZWDL-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.45
Rot. Bonds7

About (4-pentylphenyl) 4-formylbenzoate

(4-pentylphenyl) 4-formylbenzoate (PubChem CID 14085632) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (4-pentylphenyl) 4-formylbenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 4-formylbenzoate
PubChem CID14085632
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(4-pentylphenyl) 4-formylbenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H20O3/c1-2-3-4-5-15-8-12-18(13-9-15)22-19(21)17-10-6-16(14-20)7-11-17/h6-14H,2-5H2,1H3
InChIKeyUXGVOQITUQZWDL-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,2-difluoroethenyl)phenyl] 4-pentylbenzoate
CID 139659284
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-(2,2-difluoroethenyl)phenyl] 4-nonylbenzoate
CID 139659274
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 4-formylbenzoate?
The IUPAC name of (4-pentylphenyl) 4-formylbenzoate (CID 14085632) is (4-pentylphenyl) 4-formylbenzoate.
What is the SMILES notation for (4-pentylphenyl) 4-formylbenzoate?
The canonical SMILES for (4-pentylphenyl) 4-formylbenzoate is CCCCCc1ccc(OC(=O)c2ccc(C=O)cc2)cc1.
What is the InChIKey of (4-pentylphenyl) 4-formylbenzoate?
The InChIKey is UXGVOQITUQZWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-2-3-4-5-15-8-12-18(13-9-15)22-19(21)17-10-6-16(14-20)7-11-17/h6-14H,2-5H2,1H3.
What are the key properties of (4-pentylphenyl) 4-formylbenzoate?
(4-pentylphenyl) 4-formylbenzoate has a molecular weight of 296.37 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 4-formylbenzoate is sourced from PubChem (CID 14085632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).