methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate

C16H17NO5 — CID 2255917

IUPACmethyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate
SMILESC#CCOC(=O)CCCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H17NO5/c1-3-11-22-15(19)6-4-5-14(18)17-13-9-7-12(8-10-13)16(20)21-2/h1,7-10H,4-6,11H2,2H3,(H,17,18)
InChIKeyNHRVVVLXFONXDX-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.76
Rot. Bonds7

About methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate

methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate (PubChem CID 2255917) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate
PubChem CID2255917
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namemethyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate
SMILESC#CCOC(=O)CCCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H17NO5/c1-3-11-22-15(19)6-4-5-14(18)17-13-9-7-12(8-10-13)16(20)21-2/h1,7-10H,4-6,11H2,2H3,(H,17,18)
InChIKeyNHRVVVLXFONXDX-UHFFFAOYSA-N
XLogP1.76
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 4-(4-acetylanilino)-4-oxobutanoate
CID 56696055
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
methyl 4-(3-cyanopropanoylamino)benzoate
CID 94261035
methyl 4-[[2-[5-(cyclohexylamino)-5-oxopentanoyl]oxyacetyl]amino]benzoate
CID 9067659
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
CID 1347180
methyl 8-(4-ethynylanilino)-8-oxooctanoate
CID 156793808
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7741287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate?
The IUPAC name of methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate (CID 2255917) is methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate is C#CCOC(=O)CCCC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate?
The InChIKey is NHRVVVLXFONXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-11-22-15(19)6-4-5-14(18)17-13-9-7-12(8-10-13)16(20)21-2/h1,7-10H,4-6,11H2,2H3,(H,17,18).
What are the key properties of methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate?
methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate has a molecular weight of 303.31 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-oxo-5-prop-2-ynoxypentanoyl)amino]benzoate is sourced from PubChem (CID 2255917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).