4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid

C26H29NO4 — CID 11718697

IUPAC4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1
InChIInChI=1S/C26H29NO4/c1-3-27(4-2)23-13-10-20(11-14-23)24-18-22(12-15-25(24)31-17-5-16-28)19-6-8-21(9-7-19)26(29)30/h6-15,18,28H,3-5,16-17H2,1-2H3,(H,29,30)
InChIKeyOXTQOESTHFNSTI-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.33
Rot. Bonds10

About 4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid

4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid (PubChem CID 11718697) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
PubChem CID11718697
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1
InChIInChI=1S/C26H29NO4/c1-3-27(4-2)23-13-10-20(11-14-23)24-18-22(12-15-25(24)31-17-5-16-28)19-6-8-21(9-7-19)26(29)30/h6-15,18,28H,3-5,16-17H2,1-2H3,(H,29,30)
InChIKeyOXTQOESTHFNSTI-UHFFFAOYSA-N
XLogP5.33
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid (CID 11718697) is 4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid is CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1.
What is the InChIKey of 4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The InChIKey is OXTQOESTHFNSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-27(4-2)23-13-10-20(11-14-23)24-18-22(12-15-25(24)31-17-5-16-28)19-6-8-21(9-7-19)26(29)30/h6-15,18,28H,3-5,16-17H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid has a molecular weight of 419.52 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid is sourced from PubChem (CID 11718697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).