methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate

C21H25FO2 — CID 143365893

IUPACmethyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
SMILESCCC(C)(CC)c1ccc(-c2cc(F)cc(CC(=O)OC)c2)cc1
InChIInChI=1S/C21H25FO2/c1-5-21(3,6-2)18-9-7-16(8-10-18)17-11-15(12-19(22)14-17)13-20(23)24-4/h7-12,14H,5-6,13H2,1-4H3
InChIKeyUNVBOLRXIRMQFK-UHFFFAOYSA-N
MW328.43 g/mol
LogP5.29
Rot. Bonds6

About methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate

methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate (PubChem CID 143365893) has the molecular formula C21H25FO2 and a molecular weight of 328.43 g/mol. Its IUPAC name is methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
PubChem CID143365893
Molecular FormulaC21H25FO2
Molecular Weight328.43 g/mol
Exact Mass328.18
IUPAC Namemethyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
SMILESCCC(C)(CC)c1ccc(-c2cc(F)cc(CC(=O)OC)c2)cc1
InChIInChI=1S/C21H25FO2/c1-5-21(3,6-2)18-9-7-16(8-10-18)17-11-15(12-19(22)14-17)13-20(23)24-4/h7-12,14H,5-6,13H2,1-4H3
InChIKeyUNVBOLRXIRMQFK-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
CID 143365892
methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate
CID 99769923
methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate
CID 116991957
methyl 2-[3-fluoro-5-(methylaminomethyl)phenyl]acetate
CID 162750314
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
methyl 2-[7-[2-(methylamino)butan-2-yl]naphthalen-2-yl]acetate
CID 70641553
ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate
CID 143366332
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate
CID 116992177
methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 91219656
2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetic acid
CID 143366107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate (CID 143365893) is methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate is CCC(C)(CC)c1ccc(-c2cc(F)cc(CC(=O)OC)c2)cc1.
What is the InChIKey of methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
The InChIKey is UNVBOLRXIRMQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO2/c1-5-21(3,6-2)18-9-7-16(8-10-18)17-11-15(12-19(22)14-17)13-20(23)24-4/h7-12,14H,5-6,13H2,1-4H3.
What are the key properties of methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate has a molecular weight of 328.43 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate is sourced from PubChem (CID 143365893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).