3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid

C15H15NO4 — CID 77011372

IUPAC3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESC#CCNC(=O)COc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C15H15NO4/c1-3-8-16-14(17)10-20-13-6-4-11(2)9-12(13)5-7-15(18)19/h1,4-7,9H,8,10H2,2H3,(H,16,17)(H,18,19)
InChIKeyASQNEIDOAZCIFQ-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.22
Rot. Bonds6

About 3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid

3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 77011372) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
PubChem CID77011372
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESC#CCNC(=O)COc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C15H15NO4/c1-3-8-16-14(17)10-20-13-6-4-11(2)9-12(13)5-7-15(18)19/h1,4-7,9H,8,10H2,2H3,(H,16,17)(H,18,19)
InChIKeyASQNEIDOAZCIFQ-UHFFFAOYSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
3-[3-bromo-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76899331
(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
CID 104808445
3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 77011373
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 43267848
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
CID 9006975
(E)-3-[5-chloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43142029

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid (CID 77011372) is 3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid is C#CCNC(=O)COc1ccc(C)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is ASQNEIDOAZCIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-8-16-14(17)10-20-13-6-4-11(2)9-12(13)5-7-15(18)19/h1,4-7,9H,8,10H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid?
3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77011372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).