cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate

C25H35FO5S — CID 123960823

IUPACcyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate
SMILESCC(C(=O)OC1CC1)C1CCCC(C2CC2COCc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C25H35FO5S/c1-16(25(27)31-21-9-10-21)18-4-3-5-19(8-7-18)22-13-20(22)15-30-14-17-6-11-24(23(26)12-17)32(2,28)29/h6,11-12,16,18-22H,3-5,7-10,13-15H2,1-2H3
InChIKeyPEKHKAJYKHAGEO-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.92
Rot. Bonds9

About cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate

cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate (PubChem CID 123960823) has the molecular formula C25H35FO5S and a molecular weight of 466.62 g/mol. Its IUPAC name is cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate.

Molecular Properties

Compound Namecyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate
PubChem CID123960823
Molecular FormulaC25H35FO5S
Molecular Weight466.62 g/mol
Exact Mass466.22
IUPAC Namecyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate
SMILESCC(C(=O)OC1CC1)C1CCCC(C2CC2COCc2ccc(S(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C25H35FO5S/c1-16(25(27)31-21-9-10-21)18-4-3-5-19(8-7-18)22-13-20(22)15-30-14-17-6-11-24(23(26)12-17)32(2,28)29/h6,11-12,16,18-22H,3-5,7-10,13-15H2,1-2H3
InChIKeyPEKHKAJYKHAGEO-UHFFFAOYSA-N
XLogP4.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate?
The IUPAC name of cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate (CID 123960823) is cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate.
What is the SMILES notation for cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate?
The canonical SMILES for cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate is CC(C(=O)OC1CC1)C1CCCC(C2CC2COCc2ccc(S(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate?
The InChIKey is PEKHKAJYKHAGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO5S/c1-16(25(27)31-21-9-10-21)18-4-3-5-19(8-7-18)22-13-20(22)15-30-14-17-6-11-24(23(26)12-17)32(2,28)29/h6,11-12,16,18-22H,3-5,7-10,13-15H2,1-2H3.
What are the key properties of cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate?
cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate has a molecular weight of 466.62 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 2-[4-[2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]cycloheptyl]propanoate is sourced from PubChem (CID 123960823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).