[4-(3-formylphenyl)phenyl] 2-ethylhexanoate

C21H24O3 — CID 135345558

IUPAC[4-(3-formylphenyl)phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(-c2cccc(C=O)c2)cc1
InChIInChI=1S/C21H24O3/c1-3-5-8-17(4-2)21(23)24-20-12-10-18(11-13-20)19-9-6-7-16(14-19)15-22/h6-7,9-15,17H,3-5,8H2,1-2H3
InChIKeyQUDQHBXUIJUBBX-UHFFFAOYSA-N
MW324.42 g/mol
LogP5.29
Rot. Bonds8

About [4-(3-formylphenyl)phenyl] 2-ethylhexanoate

[4-(3-formylphenyl)phenyl] 2-ethylhexanoate (PubChem CID 135345558) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is [4-(3-formylphenyl)phenyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[4-(3-formylphenyl)phenyl] 2-ethylhexanoate
PubChem CID135345558
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name[4-(3-formylphenyl)phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc(-c2cccc(C=O)c2)cc1
InChIInChI=1S/C21H24O3/c1-3-5-8-17(4-2)21(23)24-20-12-10-18(11-13-20)19-9-6-7-16(14-19)15-22/h6-7,9-15,17H,3-5,8H2,1-2H3
InChIKeyQUDQHBXUIJUBBX-UHFFFAOYSA-N
XLogP5.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-ethylhexanoate
CID 11106897
[4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate
CID 118529765
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
phenyl 2-ethyloctanoate
CID 54211656
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
2-ethyl-N-(3-formylphenyl)hexanamide
CID 54554247
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate
CID 67958835
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799

Frequently Asked Questions

What is the IUPAC name of [4-(3-formylphenyl)phenyl] 2-ethylhexanoate?
The IUPAC name of [4-(3-formylphenyl)phenyl] 2-ethylhexanoate (CID 135345558) is [4-(3-formylphenyl)phenyl] 2-ethylhexanoate.
What is the SMILES notation for [4-(3-formylphenyl)phenyl] 2-ethylhexanoate?
The canonical SMILES for [4-(3-formylphenyl)phenyl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1ccc(-c2cccc(C=O)c2)cc1.
What is the InChIKey of [4-(3-formylphenyl)phenyl] 2-ethylhexanoate?
The InChIKey is QUDQHBXUIJUBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-5-8-17(4-2)21(23)24-20-12-10-18(11-13-20)19-9-6-7-16(14-19)15-22/h6-7,9-15,17H,3-5,8H2,1-2H3.
What are the key properties of [4-(3-formylphenyl)phenyl] 2-ethylhexanoate?
[4-(3-formylphenyl)phenyl] 2-ethylhexanoate has a molecular weight of 324.42 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-formylphenyl)phenyl] 2-ethylhexanoate is sourced from PubChem (CID 135345558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).