5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid

C26H26O7 — CID 100977518

IUPAC5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(-c2ccc(OCCCCCOc3cc(C(=O)O)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C26H26O7/c1-31-22-9-5-18(6-10-22)19-7-11-23(12-8-19)32-13-3-2-4-14-33-24-16-20(25(27)28)15-21(17-24)26(29)30/h5-12,15-17H,2-4,13-14H2,1H3,(H,27,28)(H,29,30)
InChIKeyXAPBSXLUYWACDN-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.39
Rot. Bonds12

About 5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid

5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid (PubChem CID 100977518) has the molecular formula C26H26O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is 5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
PubChem CID100977518
Molecular FormulaC26H26O7
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Name5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(-c2ccc(OCCCCCOc3cc(C(=O)O)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C26H26O7/c1-31-22-9-5-18(6-10-22)19-7-11-23(12-8-19)32-13-3-2-4-14-33-24-16-20(25(27)28)15-21(17-24)26(29)30/h5-12,15-17H,2-4,13-14H2,1H3,(H,27,28)(H,29,30)
InChIKeyXAPBSXLUYWACDN-UHFFFAOYSA-N
XLogP5.39
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid
CID 102321827
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
5-[2-(4-methoxyphenoxy)ethoxy]pyridine-3-carboxylic acid
CID 63851505
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid
CID 100915852
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid
CID 94778606
ethane;4-octoxybenzoic acid
CID 144740890

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid (CID 100977518) is 5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid is COc1ccc(-c2ccc(OCCCCCOc3cc(C(=O)O)cc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid?
The InChIKey is XAPBSXLUYWACDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O7/c1-31-22-9-5-18(6-10-22)19-7-11-23(12-8-19)32-13-3-2-4-14-33-24-16-20(25(27)28)15-21(17-24)26(29)30/h5-12,15-17H,2-4,13-14H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid?
5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 450.49 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 100977518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).