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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Related Compounds

Trifarotene
CID 11518241
(2r)-2-Benzyl-3-[3-({[4-(Piperidin-1-Yl)benzoyl]amino}methyl)-4-Propoxyphenyl]propanoic Acid
CID 56929502
4-[3-(3-Tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid
CID 11504066
4-[3-[3-Tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11518525
3''-Tert-butyl-4''-diethylamino-4'-(2-hydroxyethoxy)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11547131
(2R)-2-[[3-[[[4-(azocan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
CID 102313443
(2R)-2-benzyl-3-[4-propoxy-3-[[[4-(3,3,5,5-tetramethylpiperidin-1-yl)benzoyl]amino]methyl]phenyl]propanoic acid
CID 118708440
4-[4-[[3-[3-(Dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid
CID 10321355
2-Methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate
CID 10346019
3-Hydroxypropyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide
CID 10698789
4''-Diethylamino-3''-ethyl-4'-(3-hydroxypropoxy)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11510627
3''-Tert-butyl-4''-diethylamino-4'-(4-hydroxybutoxy)-[1,1';3',1'']terphenyl-4-carboxylic acid
CID 11554936

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).