4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid

C38H50O4 — CID 135326379

IUPAC4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(C(=O)O)cc2-c2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H50O4/c1-3-5-7-9-11-13-15-17-30-19-23-32(24-20-30)36-29-33(37(39)40)25-28-35(36)38(41)42-34-26-21-31(22-27-34)18-16-14-12-10-8-6-4-2/h19-29H,3-18H2,1-2H3,(H,39,40)
InChIKeyOFNIYTDAODIYKW-UHFFFAOYSA-N
MW570.81 g/mol
LogP10.86
Rot. Bonds20

About 4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid

4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid (PubChem CID 135326379) has the molecular formula C38H50O4 and a molecular weight of 570.81 g/mol. Its IUPAC name is 4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
PubChem CID135326379
Molecular FormulaC38H50O4
Molecular Weight570.81 g/mol
Exact Mass570.37
IUPAC Name4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(C(=O)O)cc2-c2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H50O4/c1-3-5-7-9-11-13-15-17-30-19-23-32(24-20-30)36-29-33(37(39)40)25-28-35(36)38(41)42-34-26-21-31(22-27-34)18-16-14-12-10-8-6-4-2/h19-29H,3-18H2,1-2H3,(H,39,40)
InChIKeyOFNIYTDAODIYKW-UHFFFAOYSA-N
XLogP10.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid
CID 67822210
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333
4-(4-hydroxyphenoxy)carbonyl-3-(4-hydroxyphenyl)benzoic acid
CID 67898543
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate
CID 19846928
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578

Frequently Asked Questions

What is the IUPAC name of 4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid?
The IUPAC name of 4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid (CID 135326379) is 4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid.
What is the SMILES notation for 4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid?
The canonical SMILES for 4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid is CCCCCCCCCc1ccc(OC(=O)c2ccc(C(=O)O)cc2-c2ccc(CCCCCCCCC)cc2)cc1.
What is the InChIKey of 4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid?
The InChIKey is OFNIYTDAODIYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O4/c1-3-5-7-9-11-13-15-17-30-19-23-32(24-20-30)36-29-33(37(39)40)25-28-35(36)38(41)42-34-26-21-31(22-27-34)18-16-14-12-10-8-6-4-2/h19-29H,3-18H2,1-2H3,(H,39,40).
What are the key properties of 4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid?
4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid has a molecular weight of 570.81 g/mol, XLogP of 10.86, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid is sourced from PubChem (CID 135326379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).