3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid

C30H34O5 — CID 22288037

IUPAC3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid
SMILESCCCCCCC(CCC)Oc1ccc(C(=O)Oc2cc(C(=O)O)ccc2-c2ccccc2)cc1
InChIInChI=1S/C30H34O5/c1-3-5-6-10-14-25(11-4-2)34-26-18-15-23(16-19-26)30(33)35-28-21-24(29(31)32)17-20-27(28)22-12-8-7-9-13-22/h7-9,12-13,15-21,25H,3-6,10-11,14H2,1-2H3,(H,31,32)
InChIKeyLUSNBLAQIFHURL-UHFFFAOYSA-N
MW474.60 g/mol
LogP7.79
Rot. Bonds13

About 3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid

3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid (PubChem CID 22288037) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid.

Molecular Properties

Compound Name3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid
PubChem CID22288037
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid
SMILESCCCCCCC(CCC)Oc1ccc(C(=O)Oc2cc(C(=O)O)ccc2-c2ccccc2)cc1
InChIInChI=1S/C30H34O5/c1-3-5-6-10-14-25(11-4-2)34-26-18-15-23(16-19-26)30(33)35-28-21-24(29(31)32)17-20-27(28)22-12-8-7-9-13-22/h7-9,12-13,15-21,25H,3-6,10-11,14H2,1-2H3,(H,31,32)
InChIKeyLUSNBLAQIFHURL-UHFFFAOYSA-N
XLogP7.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
CID 139630233
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975
(4-dodecan-4-yloxyphenyl) 4-(1-icosoxyethyl)benzoate
CID 57073973
(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
CID 57320669
(4-hexan-3-yloxyphenyl) 4-octoxybenzoate
CID 57004302
(4-pentadecan-4-yloxyphenyl) 4-(1-methoxyethyl)benzoate
CID 57155670
(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 54548892
(4-octan-4-yloxyphenyl) 4-[4-(1-nonoxyethyl)phenyl]benzoate
CID 57250896
(2-pentadecan-4-yloxyphenyl) 4-(4-octadecan-2-ylphenyl)benzoate
CID 139681052
3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid
CID 70274616
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628

Frequently Asked Questions

What is the IUPAC name of 3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid?
The IUPAC name of 3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid (CID 22288037) is 3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid.
What is the SMILES notation for 3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid?
The canonical SMILES for 3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid is CCCCCCC(CCC)Oc1ccc(C(=O)Oc2cc(C(=O)O)ccc2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid?
The InChIKey is LUSNBLAQIFHURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5/c1-3-5-6-10-14-25(11-4-2)34-26-18-15-23(16-19-26)30(33)35-28-21-24(29(31)32)17-20-27(28)22-12-8-7-9-13-22/h7-9,12-13,15-21,25H,3-6,10-11,14H2,1-2H3,(H,31,32).
What are the key properties of 3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid?
3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid has a molecular weight of 474.60 g/mol, XLogP of 7.79, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid is sourced from PubChem (CID 22288037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).