methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate

C14H15NO4 — CID 114028678

IUPACmethyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate
SMILESC#CCCC(=O)Nc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C14H15NO4/c1-3-4-8-13(16)15-11-6-5-7-12(9-11)19-10-14(17)18-2/h1,5-7,9H,4,8,10H2,2H3,(H,15,16)
InChIKeyAQFSYJLCSCZINI-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.59
Rot. Bonds6

About methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate

methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate (PubChem CID 114028678) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate
PubChem CID114028678
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate
SMILESC#CCCC(=O)Nc1cccc(OCC(=O)OC)c1
InChIInChI=1S/C14H15NO4/c1-3-4-8-13(16)15-11-6-5-7-12(9-11)19-10-14(17)18-2/h1,5-7,9H,4,8,10H2,2H3,(H,15,16)
InChIKeyAQFSYJLCSCZINI-UHFFFAOYSA-N
XLogP1.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate
CID 114028677
methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate
CID 119713738
methyl 2-[3-[(2-phenylacetyl)amino]phenoxy]acetate
CID 891990
methyl 2-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenoxy]acetate
CID 17341883
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
methyl 2-[3-[(2-amino-2-methylpropanoyl)amino]phenoxy]acetate;hydrochloride
CID 119284132
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-[3-[[2-(2-methoxyethylamino)acetyl]amino]phenoxy]acetate
CID 119713774
methyl 2-[3-(diethylcarbamoylamino)phenoxy]acetate
CID 112728907
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025
methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
CID 17079568
methyl 2-[3-[(3,5-dimethoxybenzoyl)amino]phenoxy]acetate
CID 973408

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate?
The IUPAC name of methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate (CID 114028678) is methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate?
The canonical SMILES for methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate is C#CCCC(=O)Nc1cccc(OCC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate?
The InChIKey is AQFSYJLCSCZINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-4-8-13(16)15-11-6-5-7-12(9-11)19-10-14(17)18-2/h1,5-7,9H,4,8,10H2,2H3,(H,15,16).
What are the key properties of methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate?
methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate has a molecular weight of 261.28 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(pent-4-ynoylamino)phenoxy]acetate is sourced from PubChem (CID 114028678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).