3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid

C16H21NO4 — CID 76905164

IUPAC3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCCC(CC)NC(=O)COc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-3-13(4-2)17-15(18)11-21-14-8-5-12(6-9-14)7-10-16(19)20/h5-10,13H,3-4,11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDBPYENSRCPTZOT-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.47
Rot. Bonds8

About 3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid

3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76905164) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid
PubChem CID76905164
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCCC(CC)NC(=O)COc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-3-13(4-2)17-15(18)11-21-14-8-5-12(6-9-14)7-10-16(19)20/h5-10,13H,3-4,11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDBPYENSRCPTZOT-UHFFFAOYSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017777
2-(4-methoxyphenoxy)-N-pentan-3-ylacetamide
CID 877838
(E)-3-[4-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]phenyl]prop-2-enoic acid
CID 134394619
(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017763
2-(4-acetylphenoxy)-N-pentan-3-ylacetamide
CID 60625311
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
2-[4-(1-hydroxyethyl)phenoxy]-N-pentan-3-ylacetamide
CID 61489740
2-[4-(methylaminomethyl)phenoxy]-N-pentan-3-ylacetamide
CID 61486986
3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 53395726
2-naphthalen-2-yloxy-N-pentan-3-ylacetamide
CID 24951700
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
2-[4-[1-(ethylamino)ethyl]phenoxy]-N-pentan-3-ylacetamide
CID 61486666

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid (CID 76905164) is 3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid is CCC(CC)NC(=O)COc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is DBPYENSRCPTZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-13(4-2)17-15(18)11-21-14-8-5-12(6-9-14)7-10-16(19)20/h5-10,13H,3-4,11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76905164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).