1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone

C19H16O2 — CID 45102914

IUPAC1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone
SMILESCOc1ccccc1C#C/C=C/c1ccc(C(C)=O)cc1
InChIInChI=1S/C19H16O2/c1-15(20)17-13-11-16(12-14-17)7-3-4-8-18-9-5-6-10-19(18)21-2/h3,5-7,9-14H,1-2H3/b7-3+
InChIKeyNFZSLRNHNRXPLN-XVNBXDOJSA-N
MW276.34 g/mol
LogP3.96
Rot. Bonds3

About 1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone

1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone (PubChem CID 45102914) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone
PubChem CID45102914
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Name1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone
SMILESCOc1ccccc1C#C/C=C/c1ccc(C(C)=O)cc1
InChIInChI=1S/C19H16O2/c1-15(20)17-13-11-16(12-14-17)7-3-4-8-18-9-5-6-10-19(18)21-2/h3,5-7,9-14H,1-2H3/b7-3+
InChIKeyNFZSLRNHNRXPLN-XVNBXDOJSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-N-methylprop-2-ynamide
CID 154718529
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814
(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
CID 102363775
1-[4-[4-(2-methoxyphenyl)phenyl]phenyl]ethanone
CID 23629162
3-(4-acetylphenyl)-4-methoxybenzaldehyde
CID 12987456
1-[4-[(Z)-2-[dimethyl(phenyl)silyl]ethenyl]phenyl]ethanone
CID 11652058
(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7934976
1-[4-(3-phenylpropa-1,2-dienyl)phenyl]ethanone
CID 102318435
3-(2-methoxyphenyl)prop-2-ynyl benzoate
CID 162397532
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
1-(4-acetylphenyl)ethanone;1-(3,5-diacetylphenyl)ethanone;1,2-dimethoxybenzene;dimethoxymethane;methane;1-(6-methoxynaphthalen-2-yl)ethanone;4-(4-methoxyphenyl)but-3-en-2-one
CID 161050153

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone (CID 45102914) is 1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone is COc1ccccc1C#C/C=C/c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone?
The InChIKey is NFZSLRNHNRXPLN-XVNBXDOJSA-N. The full InChI is InChI=1S/C19H16O2/c1-15(20)17-13-11-16(12-14-17)7-3-4-8-18-9-5-6-10-19(18)21-2/h3,5-7,9-14H,1-2H3/b7-3+.
What are the key properties of 1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone?
1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone has a molecular weight of 276.34 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone is sourced from PubChem (CID 45102914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).