1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one

C20H18O3 — CID 134958253

IUPAC1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one
SMILESC#Cc1c(C(=O)CC=C)ccc(OC)c1OCc1ccccc1
InChIInChI=1S/C20H18O3/c1-4-9-18(21)17-12-13-19(22-3)20(16(17)5-2)23-14-15-10-7-6-8-11-15/h2,4,6-8,10-13H,1,9,14H2,3H3
InChIKeyZQVZSYPICVQTKH-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.01
Rot. Bonds7

About 1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one

1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one (PubChem CID 134958253) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one
PubChem CID134958253
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one
SMILESC#Cc1c(C(=O)CC=C)ccc(OC)c1OCc1ccccc1
InChIInChI=1S/C20H18O3/c1-4-9-18(21)17-12-13-19(22-3)20(16(17)5-2)23-14-15-10-7-6-8-11-15/h2,4,6-8,10-13H,1,9,14H2,3H3
InChIKeyZQVZSYPICVQTKH-UHFFFAOYSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
N,N-diethyl-2-formyl-4-methoxy-3-phenylmethoxybenzamide
CID 18504788
(6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate
CID 175351170
4-methoxy-3-phenylmethoxy-2-prop-2-enylbenzaldehyde
CID 15574386
(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 59999680
3-methoxy-2-phenylmethoxybenzoyl chloride
CID 22736875
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
3-methoxy-1-phenylmethoxynaphthalene-2-carboxylic acid
CID 54035812
2,5,8-trimethoxy-1-phenylmethoxynaphthalene
CID 132576199
1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione
CID 24750378
2-phenyl-1-(2,3,4-trimethoxyphenyl)ethanone
CID 14284964
7-methoxy-8-phenylmethoxyquinoline
CID 67057987

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one?
The IUPAC name of 1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one (CID 134958253) is 1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one.
What is the SMILES notation for 1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one?
The canonical SMILES for 1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one is C#Cc1c(C(=O)CC=C)ccc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one?
The InChIKey is ZQVZSYPICVQTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-4-9-18(21)17-12-13-19(22-3)20(16(17)5-2)23-14-15-10-7-6-8-11-15/h2,4,6-8,10-13H,1,9,14H2,3H3.
What are the key properties of 1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one?
1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one has a molecular weight of 306.36 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-4-methoxy-3-phenylmethoxyphenyl)but-3-en-1-one is sourced from PubChem (CID 134958253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).