2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid

C16H21FO4 — CID 117477593

IUPAC2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid
SMILESCOc1cc(C(C)(C)F)cc(C2(CC(=O)O)CC2)c1OC
InChIInChI=1S/C16H21FO4/c1-15(2,17)10-7-11(14(21-4)12(8-10)20-3)16(5-6-16)9-13(18)19/h7-8H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyYDDFRDMFLGAITH-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.41
Rot. Bonds6

About 2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid

2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid (PubChem CID 117477593) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid
PubChem CID117477593
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid
SMILESCOc1cc(C(C)(C)F)cc(C2(CC(=O)O)CC2)c1OC
InChIInChI=1S/C16H21FO4/c1-15(2,17)10-7-11(14(21-4)12(8-10)20-3)16(5-6-16)9-13(18)19/h7-8H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyYDDFRDMFLGAITH-UHFFFAOYSA-N
XLogP3.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid (CID 117477593) is 2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid is COc1cc(C(C)(C)F)cc(C2(CC(=O)O)CC2)c1OC.
What is the InChIKey of 2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid?
The InChIKey is YDDFRDMFLGAITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-15(2,17)10-7-11(14(21-4)12(8-10)20-3)16(5-6-16)9-13(18)19/h7-8H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid?
2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid has a molecular weight of 296.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(2-fluoropropan-2-yl)-2,3-dimethoxyphenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117477593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).