5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid

C21H27NO4 — CID 57065596

IUPAC5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid
SMILESCCN(CC)CCCC(C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H27NO4/c1-3-22(4-2)15-5-14-21(20(25)26,16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h6-13,23-24H,3-5,14-15H2,1-2H3,(H,25,26)
InChIKeyLGTPOVLFOONKSA-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.59
Rot. Bonds9

About 5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid

5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid (PubChem CID 57065596) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid.

Molecular Properties

Compound Name5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid
PubChem CID57065596
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid
SMILESCCN(CC)CCCC(C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H27NO4/c1-3-22(4-2)15-5-14-21(20(25)26,16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h6-13,23-24H,3-5,14-15H2,1-2H3,(H,25,26)
InChIKeyLGTPOVLFOONKSA-UHFFFAOYSA-N
XLogP3.59
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid?
The IUPAC name of 5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid (CID 57065596) is 5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid.
What is the SMILES notation for 5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid?
The canonical SMILES for 5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid is CCN(CC)CCCC(C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid?
The InChIKey is LGTPOVLFOONKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-22(4-2)15-5-14-21(20(25)26,16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h6-13,23-24H,3-5,14-15H2,1-2H3,(H,25,26).
What are the key properties of 5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid?
5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid is sourced from PubChem (CID 57065596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).