[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate

C19H18O3 — CID 15881805

IUPAC[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate
SMILESCOc1ccc(C#C[C@H](OC(C)=O)c2ccccc2C)cc1
InChIInChI=1S/C19H18O3/c1-14-6-4-5-7-18(14)19(22-15(2)20)13-10-16-8-11-17(21-3)12-9-16/h4-9,11-12,19H,1-3H3/t19-/m0/s1
InChIKeyKSFGBMHEIYMILS-IBGZPJMESA-N
MW294.35 g/mol
LogP3.66
Rot. Bonds3

About [(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate

[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate (PubChem CID 15881805) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate.

Molecular Properties

Compound Name[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate
PubChem CID15881805
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate
SMILESCOc1ccc(C#C[C@H](OC(C)=O)c2ccccc2C)cc1
InChIInChI=1S/C19H18O3/c1-14-6-4-5-7-18(14)19(22-15(2)20)13-10-16-8-11-17(21-3)12-9-16/h4-9,11-12,19H,1-3H3/t19-/m0/s1
InChIKeyKSFGBMHEIYMILS-IBGZPJMESA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene
CID 121348422
[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
CID 25111612
[(1S)-1-(2-methylphenyl)ethyl] acetate
CID 102370508
[(1R)-1-(2-methylphenyl)ethyl] acetate
CID 11062959
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate
CID 125477072
1-(3-chlorobut-1-ynyl)-4-methoxybenzene
CID 121218396
ethyl (E)-3-[3-(4-methoxyphenyl)-1-phenylprop-2-ynoxy]prop-2-enoate
CID 50924324
2-(4-methoxyphenyl)ethynyl-triphenylphosphanium
CID 23415442
1-(2-acetylphenyl)but-2-ynyl acetate
CID 102041122
[1-(4-methoxyphenyl)-4,4-dimethylpent-2-ynyl] acetate
CID 78133593
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate?
The IUPAC name of [(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate (CID 15881805) is [(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate.
What is the SMILES notation for [(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate?
The canonical SMILES for [(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate is COc1ccc(C#C[C@H](OC(C)=O)c2ccccc2C)cc1.
What is the InChIKey of [(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate?
The InChIKey is KSFGBMHEIYMILS-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18O3/c1-14-6-4-5-7-18(14)19(22-15(2)20)13-10-16-8-11-17(21-3)12-9-16/h4-9,11-12,19H,1-3H3/t19-/m0/s1.
What are the key properties of [(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate?
[(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate has a molecular weight of 294.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-ynyl] acetate is sourced from PubChem (CID 15881805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).