ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate

C18H21FO2 — CID 143667163

IUPACethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)cc(-c2ccc(C)cc2F)c1
InChIInChI=1S/C16H15FO2.C2H6/c1-10-4-5-14(15(17)8-10)12-6-11(2)7-13(9-12)16(18)19-3;1-2/h4-9H,1-3H3;1-2H3
InChIKeyHBLYDLNWYZPKSB-UHFFFAOYSA-N
MW288.36 g/mol
LogP4.92
Rot. Bonds2

About ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate

ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate (PubChem CID 143667163) has the molecular formula C18H21FO2 and a molecular weight of 288.36 g/mol. Its IUPAC name is ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate
PubChem CID143667163
Molecular FormulaC18H21FO2
Molecular Weight288.36 g/mol
Exact Mass288.15
IUPAC Nameethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)cc(-c2ccc(C)cc2F)c1
InChIInChI=1S/C16H15FO2.C2H6/c1-10-4-5-14(15(17)8-10)12-6-11(2)7-13(9-12)16(18)19-3;1-2/h4-9H,1-3H3;1-2H3
InChIKeyHBLYDLNWYZPKSB-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-(1,3-thiazol-5-yl)benzoate
CID 143667160
methyl 3-methyl-5-(2-methylphenyl)benzoate
CID 158969225
methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate
CID 103186373
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
methyl 3-(2-fluoro-5-methylphenyl)benzoate
CID 75488323
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
methyl 3-methyl-5-(2-propan-2-ylphenyl)benzoate
CID 70085753
5-(2-fluoro-4-methylphenyl)-1,2,3-trimethylbenzene
CID 20683371
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
ethyl 5-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate
CID 67338384
methyl 5-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 71304424

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate?
The IUPAC name of ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate (CID 143667163) is ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate.
What is the SMILES notation for ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate?
The canonical SMILES for ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate is CC.COC(=O)c1cc(C)cc(-c2ccc(C)cc2F)c1.
What is the InChIKey of ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate?
The InChIKey is HBLYDLNWYZPKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2.C2H6/c1-10-4-5-14(15(17)8-10)12-6-11(2)7-13(9-12)16(18)19-3;1-2/h4-9H,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate?
ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate has a molecular weight of 288.36 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate is sourced from PubChem (CID 143667163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).