[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate

C20H20O5 — CID 25111612

IUPAC[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
SMILESCOc1cc(C(C#Cc2ccccc2)OC(C)=O)cc(OC)c1OC
InChIInChI=1S/C20H20O5/c1-14(21)25-17(11-10-15-8-6-5-7-9-15)16-12-18(22-2)20(24-4)19(13-16)23-3/h5-9,12-13,17H,1-4H3
InChIKeyHLXHJAYYVHIYPN-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.37
Rot. Bonds5

About [3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate

[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate (PubChem CID 25111612) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is [3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate.

Molecular Properties

Compound Name[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
PubChem CID25111612
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
SMILESCOc1cc(C(C#Cc2ccccc2)OC(C)=O)cc(OC)c1OC
InChIInChI=1S/C20H20O5/c1-14(21)25-17(11-10-15-8-6-5-7-9-15)16-12-18(22-2)20(24-4)19(13-16)23-3/h5-9,12-13,17H,1-4H3
InChIKeyHLXHJAYYVHIYPN-UHFFFAOYSA-N
XLogP3.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate
CID 15881805
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
CID 102084118
tert-butyl [1-(3-methoxyphenyl)-3-phenylprop-2-ynyl] carbonate
CID 163203653
[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
CID 175039383
1-phenylhex-1-yn-3-yl acetate
CID 3718718
[3-[2-(methoxymethyl)phenyl]-1-phenylprop-2-ynyl] acetate
CID 102032197
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
N-hydroxy-N-[1-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethyl]acetamide
CID 19769882
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
(1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol
CID 101388609

Frequently Asked Questions

What is the IUPAC name of [3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate?
The IUPAC name of [3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate (CID 25111612) is [3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate.
What is the SMILES notation for [3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate?
The canonical SMILES for [3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate is COc1cc(C(C#Cc2ccccc2)OC(C)=O)cc(OC)c1OC.
What is the InChIKey of [3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate?
The InChIKey is HLXHJAYYVHIYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-14(21)25-17(11-10-15-8-6-5-7-9-15)16-12-18(22-2)20(24-4)19(13-16)23-3/h5-9,12-13,17H,1-4H3.
What are the key properties of [3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate?
[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate has a molecular weight of 340.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate is sourced from PubChem (CID 25111612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).