1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid

C16H21FO4 — CID 117477560

IUPAC1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)c(OC)cc1C(C)(C)F
InChIInChI=1S/C16H21FO4/c1-15(2,17)10-8-13(21-4)11(9-12(10)20-3)16(14(18)19)6-5-7-16/h8-9H,5-7H2,1-4H3,(H,18,19)
InChIKeyNYIBBTFELDWKCK-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.41
Rot. Bonds5

About 1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid

1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid (PubChem CID 117477560) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
PubChem CID117477560
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)c(OC)cc1C(C)(C)F
InChIInChI=1S/C16H21FO4/c1-15(2,17)10-8-13(21-4)11(9-12(10)20-3)16(14(18)19)6-5-7-16/h8-9H,5-7H2,1-4H3,(H,18,19)
InChIKeyNYIBBTFELDWKCK-UHFFFAOYSA-N
XLogP3.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117446135
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580
1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117490712
1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117357150
1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
CID 117388480
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117348893
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117424265
1-[2-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]cyclopropan-1-ol
CID 117389108
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117348898
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117445897
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid (CID 117477560) is 1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid is COc1cc(C2(C(=O)O)CCC2)c(OC)cc1C(C)(C)F.
What is the InChIKey of 1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
The InChIKey is NYIBBTFELDWKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-15(2,17)10-8-13(21-4)11(9-12(10)20-3)16(14(18)19)6-5-7-16/h8-9H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid?
1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid has a molecular weight of 296.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117477560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).