cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate

C31H38FNO4 — CID 145011377

IUPACcyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate
SMILESC1CC1.CCCC(Oc1cc(CC(C)C(=O)OC)ccc1C)c1ccc(-c2ccnc(OC)c2)cc1F
InChIInChI=1S/C28H32FNO4.C3H6/c1-6-7-25(34-26-15-20(9-8-18(26)2)14-19(3)28(31)33-5)23-11-10-21(16-24(23)29)22-12-13-30-27(17-22)32-4;1-2-3-1/h8-13,15-17,19,25H,6-7,14H2,1-5H3;1-3H2
InChIKeyFCDKPKIAGGANLJ-UHFFFAOYSA-N
MW507.65 g/mol
LogP7.65
Rot. Bonds10

About cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate

cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate (PubChem CID 145011377) has the molecular formula C31H38FNO4 and a molecular weight of 507.65 g/mol. Its IUPAC name is cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate.

Molecular Properties

Compound Namecyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate
PubChem CID145011377
Molecular FormulaC31H38FNO4
Molecular Weight507.65 g/mol
Exact Mass507.28
IUPAC Namecyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate
SMILESC1CC1.CCCC(Oc1cc(CC(C)C(=O)OC)ccc1C)c1ccc(-c2ccnc(OC)c2)cc1F
InChIInChI=1S/C28H32FNO4.C3H6/c1-6-7-25(34-26-15-20(9-8-18(26)2)14-19(3)28(31)33-5)23-11-10-21(16-24(23)29)22-12-13-30-27(17-22)32-4;1-2-3-1/h8-13,15-17,19,25H,6-7,14H2,1-5H3;1-3H2
InChIKeyFCDKPKIAGGANLJ-UHFFFAOYSA-N
XLogP7.65
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate?
The IUPAC name of cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate (CID 145011377) is cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate.
What is the SMILES notation for cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate?
The canonical SMILES for cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate is C1CC1.CCCC(Oc1cc(CC(C)C(=O)OC)ccc1C)c1ccc(-c2ccnc(OC)c2)cc1F.
What is the InChIKey of cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate?
The InChIKey is FCDKPKIAGGANLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO4.C3H6/c1-6-7-25(34-26-15-20(9-8-18(26)2)14-19(3)28(31)33-5)23-11-10-21(16-24(23)29)22-12-13-30-27(17-22)32-4;1-2-3-1/h8-13,15-17,19,25H,6-7,14H2,1-5H3;1-3H2.
What are the key properties of cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate?
cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate has a molecular weight of 507.65 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate is sourced from PubChem (CID 145011377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).