methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate

C32H41N3O8 — CID 71653530

IUPACmethyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate
SMILESC#CCCC(=O)NCCCOc1cc(C(=O)OC)cc(OCCCNC(=O)CCC#C)c1OCCCNC(=O)CCC#C
InChIInChI=1S/C32H41N3O8/c1-5-8-14-28(36)33-17-11-20-41-26-23-25(32(39)40-4)24-27(42-21-12-18-34-29(37)15-9-6-2)31(26)43-22-13-19-35-30(38)16-10-7-3/h1-3,23-24H,8-22H2,4H3,(H,33,36)(H,34,37)(H,35,38)
InChIKeyMLKZCIGCJMYHEN-UHFFFAOYSA-N
MW595.69 g/mol
LogP2.37
Rot. Bonds22

About methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate

methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate (PubChem CID 71653530) has the molecular formula C32H41N3O8 and a molecular weight of 595.69 g/mol. Its IUPAC name is methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate
PubChem CID71653530
Molecular FormulaC32H41N3O8
Molecular Weight595.69 g/mol
Exact Mass595.29
IUPAC Namemethyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate
SMILESC#CCCC(=O)NCCCOc1cc(C(=O)OC)cc(OCCCNC(=O)CCC#C)c1OCCCNC(=O)CCC#C
InChIInChI=1S/C32H41N3O8/c1-5-8-14-28(36)33-17-11-20-41-26-23-25(32(39)40-4)24-27(42-21-12-18-34-29(37)15-9-6-2)31(26)43-22-13-19-35-30(38)16-10-7-3/h1-3,23-24H,8-22H2,4H3,(H,33,36)(H,34,37)(H,35,38)
InChIKeyMLKZCIGCJMYHEN-UHFFFAOYSA-N
XLogP2.37
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium
CID 102410826
methyl 3,4,5-tripropoxybenzoate
CID 19820325
3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
CID 102133927
1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone
CID 166834577
N-(4-hydroxybutyl)pent-4-ynamide
CID 87258816
methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 122449041
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
(3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid
CID 134461868
methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate
CID 101495125
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
CID 102513410
methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102291539
4-[[4-[2-[3,5-bis[2-[4-[4-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoyl]oxybutylcarbamoyl]phenyl]ethynyl]phenyl]ethynyl]benzoyl]amino]butyl 3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 102592622

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate?
The IUPAC name of methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate (CID 71653530) is methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate.
What is the SMILES notation for methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate?
The canonical SMILES for methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate is C#CCCC(=O)NCCCOc1cc(C(=O)OC)cc(OCCCNC(=O)CCC#C)c1OCCCNC(=O)CCC#C.
What is the InChIKey of methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate?
The InChIKey is MLKZCIGCJMYHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O8/c1-5-8-14-28(36)33-17-11-20-41-26-23-25(32(39)40-4)24-27(42-21-12-18-34-29(37)15-9-6-2)31(26)43-22-13-19-35-30(38)16-10-7-3/h1-3,23-24H,8-22H2,4H3,(H,33,36)(H,34,37)(H,35,38).
What are the key properties of methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate?
methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate has a molecular weight of 595.69 g/mol, XLogP of 2.37, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate is sourced from PubChem (CID 71653530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).