4-(4-octadecoxyphenoxy)carbonylbenzoic acid

C32H46O5 — CID 91941131

IUPAC4-(4-octadecoxyphenoxy)carbonylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C32H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-36-29-22-24-30(25-23-29)37-32(35)28-20-18-27(19-21-28)31(33)34/h18-25H,2-17,26H2,1H3,(H,33,34)
InChIKeyYXYXLRITKLJQQK-UHFFFAOYSA-N
MW510.72 g/mol
LogP9.24
Rot. Bonds21

About 4-(4-octadecoxyphenoxy)carbonylbenzoic acid

4-(4-octadecoxyphenoxy)carbonylbenzoic acid (PubChem CID 91941131) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is 4-(4-octadecoxyphenoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name4-(4-octadecoxyphenoxy)carbonylbenzoic acid
PubChem CID91941131
Molecular FormulaC32H46O5
Molecular Weight510.72 g/mol
Exact Mass510.33
IUPAC Name4-(4-octadecoxyphenoxy)carbonylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C32H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-36-29-22-24-30(25-23-29)37-32(35)28-20-18-27(19-21-28)31(33)34/h18-25H,2-17,26H2,1H3,(H,33,34)
InChIKeyYXYXLRITKLJQQK-UHFFFAOYSA-N
XLogP9.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 59.24
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'}

Analyze 4-(4-octadecoxyphenoxy)carbonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(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-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008

Frequently Asked Questions

What is the IUPAC name of 4-(4-octadecoxyphenoxy)carbonylbenzoic acid?
The IUPAC name of 4-(4-octadecoxyphenoxy)carbonylbenzoic acid (CID 91941131) is 4-(4-octadecoxyphenoxy)carbonylbenzoic acid.
What is the SMILES notation for 4-(4-octadecoxyphenoxy)carbonylbenzoic acid?
The canonical SMILES for 4-(4-octadecoxyphenoxy)carbonylbenzoic acid is CCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-octadecoxyphenoxy)carbonylbenzoic acid?
The InChIKey is YXYXLRITKLJQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-36-29-22-24-30(25-23-29)37-32(35)28-20-18-27(19-21-28)31(33)34/h18-25H,2-17,26H2,1H3,(H,33,34).
What are the key properties of 4-(4-octadecoxyphenoxy)carbonylbenzoic acid?
4-(4-octadecoxyphenoxy)carbonylbenzoic acid has a molecular weight of 510.72 g/mol, XLogP of 9.24, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octadecoxyphenoxy)carbonylbenzoic acid is sourced from PubChem (CID 91941131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).