prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate

C17H16O5 — CID 132608597

IUPACprop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1cc(OC)c(OCC#C)c(OC)c1
InChIInChI=1S/C17H16O5/c1-5-9-21-16(18)8-7-13-11-14(19-3)17(22-10-6-2)15(12-13)20-4/h1-2,7-8,11-12H,9-10H2,3-4H3/b8-7+
InChIKeySHUXOXNGRBFDIL-BQYQJAHWSA-N
MW300.31 g/mol
LogP1.91
Rot. Bonds7

About prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate

prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate (PubChem CID 132608597) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate
PubChem CID132608597
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Nameprop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1cc(OC)c(OCC#C)c(OC)c1
InChIInChI=1S/C17H16O5/c1-5-9-21-16(18)8-7-13-11-14(19-3)17(22-10-6-2)15(12-13)20-4/h1-2,7-8,11-12H,9-10H2,3-4H3/b8-7+
InChIKeySHUXOXNGRBFDIL-BQYQJAHWSA-N
XLogP1.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685011
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515050
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 24530545
prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 14030026
2-(2-chlorophenoxy)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6271589
3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794956
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
N-[3-[(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858969
(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 94189174
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
CID 2181097

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate?
The IUPAC name of prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate (CID 132608597) is prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate?
The canonical SMILES for prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate is C#CCOC(=O)/C=C/c1cc(OC)c(OCC#C)c(OC)c1.
What is the InChIKey of prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate?
The InChIKey is SHUXOXNGRBFDIL-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16O5/c1-5-9-21-16(18)8-7-13-11-14(19-3)17(22-10-6-2)15(12-13)20-4/h1-2,7-8,11-12H,9-10H2,3-4H3/b8-7+.
What are the key properties of prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate?
prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate is sourced from PubChem (CID 132608597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).