[2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate

C19H18O2 — CID 141257104

IUPAC[2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C#Cc2ccccc2C)cc1C
InChIInChI=1S/C19H18O2/c1-4-19(20)21-18-12-10-16(13-15(18)3)9-11-17-8-6-5-7-14(17)2/h5-8,10,12-13H,4H2,1-3H3
InChIKeyBTOOLIPRJNINBG-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.02
Rot. Bonds2

About [2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate

[2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate (PubChem CID 141257104) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is [2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate
PubChem CID141257104
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name[2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C#Cc2ccccc2C)cc1C
InChIInChI=1S/C19H18O2/c1-4-19(20)21-18-12-10-16(13-15(18)3)9-11-17-8-6-5-7-14(17)2/h5-8,10,12-13H,4H2,1-3H3
InChIKeyBTOOLIPRJNINBG-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclofenil
CID 2898
6-Methylcoumarin
CID 7092
Diethylstilbestrol Dipropionate
CID 657220
bisphenol A dimethacrylate
CID 76739
4,4'-(1,2-Diethylethylene)diphenyl dipropionate
CID 107342
6-Methyl-4-phenyl-3,4-dihydrochromen-2-one
CID 3791643
Dienestrol diacetate
CID 5805243
Phenol, 4,4'-(1-methylethylidene)bis-, 1,1'-diacetate
CID 82437
2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-
CID 28818
4,6-Dimethyl-2-benzopyrone
CID 84153
4-Acetoxybiphenyl
CID 346066
2-Naphthyl butyrate
CID 347991

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate?
The IUPAC name of [2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate (CID 141257104) is [2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate.
What is the SMILES notation for [2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate?
The canonical SMILES for [2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate is CCC(=O)Oc1ccc(C#Cc2ccccc2C)cc1C.
What is the InChIKey of [2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate?
The InChIKey is BTOOLIPRJNINBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-4-19(20)21-18-12-10-16(13-15(18)3)9-11-17-8-6-5-7-14(17)2/h5-8,10,12-13H,4H2,1-3H3.
What are the key properties of [2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate?
[2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate has a molecular weight of 278.35 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate is sourced from PubChem (CID 141257104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).