5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid

C22H27NO5 — CID 51352661

IUPAC5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Oc1ccc(CCNCCCc2ccc(O)cc2)cc1
InChIInChI=1S/C22H27NO5/c24-19-10-6-17(7-11-19)3-2-15-23-16-14-18-8-12-20(13-9-18)28-22(27)5-1-4-21(25)26/h6-13,23-24H,1-5,14-16H2,(H,25,26)
InChIKeyFKCILVVGEHTKMV-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.32
Rot. Bonds12

About 5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid

5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid (PubChem CID 51352661) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid
PubChem CID51352661
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Oc1ccc(CCNCCCc2ccc(O)cc2)cc1
InChIInChI=1S/C22H27NO5/c24-19-10-6-17(7-11-19)3-2-15-23-16-14-18-8-12-20(13-9-18)28-22(27)5-1-4-21(25)26/h6-13,23-24H,1-5,14-16H2,(H,25,26)
InChIKeyFKCILVVGEHTKMV-UHFFFAOYSA-N
XLogP3.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
4-[3-[3-(4-hydroxyphenyl)propylamino]propyl]phenol
CID 101010463
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
phenyl 5-phenylpentanoate
CID 10944973
formic acid;phenyl 4-phenylbutanoate
CID 70492478
(4-hexadecylphenyl) dodecanoate
CID 70230954
5-(2-pyridin-4-ylethylamino)pentanoic acid
CID 103239957
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
50-oxo-50-phenoxypentacontanoic acid
CID 139682644

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid (CID 51352661) is 5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid is O=C(O)CCCC(=O)Oc1ccc(CCNCCCc2ccc(O)cc2)cc1.
What is the InChIKey of 5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid?
The InChIKey is FKCILVVGEHTKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c24-19-10-6-17(7-11-19)3-2-15-23-16-14-18-8-12-20(13-9-18)28-22(27)5-1-4-21(25)26/h6-13,23-24H,1-5,14-16H2,(H,25,26).
What are the key properties of 5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid?
5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid has a molecular weight of 385.46 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3-(4-hydroxyphenyl)propylamino]ethyl]phenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 51352661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).