3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid

C15H21NO5 — CID 76909195

IUPAC3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCN(CCO)CCO)cc1
InChIInChI=1S/C15H21NO5/c17-10-7-16(8-11-18)9-12-21-14-4-1-13(2-5-14)3-6-15(19)20/h1-6,17-18H,7-12H2,(H,19,20)
InChIKeyUVXOIVHPTKIBBO-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.45
Rot. Bonds10

About 3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid

3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76909195) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid
PubChem CID76909195
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCN(CCO)CCO)cc1
InChIInChI=1S/C15H21NO5/c17-10-7-16(8-11-18)9-12-21-14-4-1-13(2-5-14)3-6-15(19)20/h1-6,17-18H,7-12H2,(H,19,20)
InChIKeyUVXOIVHPTKIBBO-UHFFFAOYSA-N
XLogP0.45
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
3-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]prop-2-enoic acid
CID 76951172
(E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 94233238
3-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76940124
(E)-3-[4-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102953
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
CID 175055126
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid (CID 76909195) is 3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCCN(CCO)CCO)cc1.
What is the InChIKey of 3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is UVXOIVHPTKIBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c17-10-7-16(8-11-18)9-12-21-14-4-1-13(2-5-14)3-6-15(19)20/h1-6,17-18H,7-12H2,(H,19,20).
What are the key properties of 3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 295.33 g/mol, XLogP of 0.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).