3,4-bis(6-phenylhexoxy)phthalic acid

C32H38O6 — CID 139784048

IUPAC3,4-bis(6-phenylhexoxy)phthalic acid
SMILESO=C(O)c1ccc(OCCCCCCc2ccccc2)c(OCCCCCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C32H38O6/c33-31(34)27-21-22-28(37-23-13-3-1-7-15-25-17-9-5-10-18-25)30(29(27)32(35)36)38-24-14-4-2-8-16-26-19-11-6-12-20-26/h5-6,9-12,17-22H,1-4,7-8,13-16,23-24H2,(H,33,34)(H,35,36)
InChIKeyYYMZVMXVVFPHID-UHFFFAOYSA-N
MW518.65 g/mol
LogP7.45
Rot. Bonds18

About 3,4-bis(6-phenylhexoxy)phthalic acid

3,4-bis(6-phenylhexoxy)phthalic acid (PubChem CID 139784048) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is 3,4-bis(6-phenylhexoxy)phthalic acid.

Molecular Properties

Compound Name3,4-bis(6-phenylhexoxy)phthalic acid
PubChem CID139784048
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name3,4-bis(6-phenylhexoxy)phthalic acid
SMILESO=C(O)c1ccc(OCCCCCCc2ccccc2)c(OCCCCCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C32H38O6/c33-31(34)27-21-22-28(37-23-13-3-1-7-15-25-17-9-5-10-18-25)30(29(27)32(35)36)38-24-14-4-2-8-16-26-19-11-6-12-20-26/h5-6,9-12,17-22H,1-4,7-8,13-16,23-24H2,(H,33,34)(H,35,36)
InChIKeyYYMZVMXVVFPHID-UHFFFAOYSA-N
XLogP7.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-bis(6-phenylhexoxy)phthalic 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

3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid
CID 139784044
3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid
CID 139784058
3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid
CID 139784073
3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid
CID 139783987
3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid
CID 139783908
dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate
CID 139783989
4-fluoro-2-(3-phenylpropoxy)benzoic acid
CID 107014329
3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid
CID 139784070
3-amino-2-(4-phenylbutoxy)benzamide
CID 107873607
2,6-bis(5-phenylpentoxy)phenol
CID 57224356
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(6-phenylhexoxy)phthalic acid?
The IUPAC name of 3,4-bis(6-phenylhexoxy)phthalic acid (CID 139784048) is 3,4-bis(6-phenylhexoxy)phthalic acid.
What is the SMILES notation for 3,4-bis(6-phenylhexoxy)phthalic acid?
The canonical SMILES for 3,4-bis(6-phenylhexoxy)phthalic acid is O=C(O)c1ccc(OCCCCCCc2ccccc2)c(OCCCCCCc2ccccc2)c1C(=O)O.
What is the InChIKey of 3,4-bis(6-phenylhexoxy)phthalic acid?
The InChIKey is YYMZVMXVVFPHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6/c33-31(34)27-21-22-28(37-23-13-3-1-7-15-25-17-9-5-10-18-25)30(29(27)32(35)36)38-24-14-4-2-8-16-26-19-11-6-12-20-26/h5-6,9-12,17-22H,1-4,7-8,13-16,23-24H2,(H,33,34)(H,35,36).
What are the key properties of 3,4-bis(6-phenylhexoxy)phthalic acid?
3,4-bis(6-phenylhexoxy)phthalic acid has a molecular weight of 518.65 g/mol, XLogP of 7.45, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(6-phenylhexoxy)phthalic acid is sourced from PubChem (CID 139784048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).