2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid

C30H34O7 — CID 100915852

IUPAC2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(OCCCCCCCCCCOc2ccc(-c3ccc(O)cc3)cc2)c1
InChIInChI=1S/C30H34O7/c31-25-14-9-22(10-15-25)23-11-16-26(17-12-23)36-19-7-5-3-1-2-4-6-8-20-37-28-21-24(29(32)33)13-18-27(28)30(34)35/h9-18,21,31H,1-8,19-20H2,(H,32,33)(H,34,35)
InChIKeyIALPWLAXTYNZAU-UHFFFAOYSA-N
MW506.60 g/mol
LogP7.03
Rot. Bonds16

About 2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid

2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid (PubChem CID 100915852) has the molecular formula C30H34O7 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid.

Molecular Properties

Compound Name2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid
PubChem CID100915852
Molecular FormulaC30H34O7
Molecular Weight506.60 g/mol
Exact Mass506.23
IUPAC Name2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(OCCCCCCCCCCOc2ccc(-c3ccc(O)cc3)cc2)c1
InChIInChI=1S/C30H34O7/c31-25-14-9-22(10-15-25)23-11-16-26(17-12-23)36-19-7-5-3-1-2-4-6-8-20-37-28-21-24(29(32)33)13-18-27(28)30(34)35/h9-18,21,31H,1-8,19-20H2,(H,32,33)(H,34,35)
InChIKeyIALPWLAXTYNZAU-UHFFFAOYSA-N
XLogP7.03
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
2-octadecoxyterephthalic acid
CID 142668937
2-pentoxyterephthalic acid
CID 86182031
2,4-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 86193789
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-butoxy-4-hydroxybenzoic acid
CID 70316659
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
2,5-bis[6-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenoxy]hexoxy]terephthalic acid
CID 129047046
5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
CID 100977518
2-(2-methylsulfanylethoxy)terephthalic acid
CID 175240037

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid?
The IUPAC name of 2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid (CID 100915852) is 2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid.
What is the SMILES notation for 2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid?
The canonical SMILES for 2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid is O=C(O)c1ccc(C(=O)O)c(OCCCCCCCCCCOc2ccc(-c3ccc(O)cc3)cc2)c1.
What is the InChIKey of 2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid?
The InChIKey is IALPWLAXTYNZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O7/c31-25-14-9-22(10-15-25)23-11-16-26(17-12-23)36-19-7-5-3-1-2-4-6-8-20-37-28-21-24(29(32)33)13-18-27(28)30(34)35/h9-18,21,31H,1-8,19-20H2,(H,32,33)(H,34,35).
What are the key properties of 2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid?
2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid has a molecular weight of 506.60 g/mol, XLogP of 7.03, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4-(4-hydroxyphenyl)phenoxy]decoxy]terephthalic acid is sourced from PubChem (CID 100915852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).