propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate

C27H30ClFN2O4 — CID 139967375

IUPACpropyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate
SMILESCCCOC(=O)C(C)Oc1cc(CC)ccc1COc1ccc(-c2ncnc(CC)c2Cl)c(F)c1
InChIInChI=1S/C27H30ClFN2O4/c1-5-12-33-27(32)17(4)35-24-13-18(6-2)8-9-19(24)15-34-20-10-11-21(22(29)14-20)26-25(28)23(7-3)30-16-31-26/h8-11,13-14,16-17H,5-7,12,15H2,1-4H3
InChIKeyUEUSQBBOBYFHPY-UHFFFAOYSA-N
MW501.00 g/mol
LogP6.36
Rot. Bonds11

About propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate

propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate (PubChem CID 139967375) has the molecular formula C27H30ClFN2O4 and a molecular weight of 501.00 g/mol. Its IUPAC name is propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate.

Molecular Properties

Compound Namepropyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate
PubChem CID139967375
Molecular FormulaC27H30ClFN2O4
Molecular Weight501.00 g/mol
Exact Mass500.19
IUPAC Namepropyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate
SMILESCCCOC(=O)C(C)Oc1cc(CC)ccc1COc1ccc(-c2ncnc(CC)c2Cl)c(F)c1
InChIInChI=1S/C27H30ClFN2O4/c1-5-12-33-27(32)17(4)35-24-13-18(6-2)8-9-19(24)15-34-20-10-11-21(22(29)14-20)26-25(28)23(7-3)30-16-31-26/h8-11,13-14,16-17H,5-7,12,15H2,1-4H3
InChIKeyUEUSQBBOBYFHPY-UHFFFAOYSA-N
XLogP6.36
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.00
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate with MolForge

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Related Compounds

ethyl 2-chloro-3-[2-chloro-5-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]phenyl]propanoate
CID 139967372
4-chloro-1-[(4-ethylphenoxy)methyl]-2-fluorobenzene
CID 114860237
butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid
CID 18981055
1-[4-[(4-ethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107715998
methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate
CID 3502945
2-[3-chloro-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]acetic acid
CID 110190887
1,2-difluoro-4-[[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]methoxy]benzene
CID 18513414
[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626609
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
(2R)-2-amino-N-[[2-(difluoromethoxy)-4-propoxyphenyl]methyl]propanamide;hydrochloride
CID 119338916
2-(2-chloro-4-ethylphenoxy)propanehydrazide
CID 54793011

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate?
The IUPAC name of propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate (CID 139967375) is propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate.
What is the SMILES notation for propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate?
The canonical SMILES for propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate is CCCOC(=O)C(C)Oc1cc(CC)ccc1COc1ccc(-c2ncnc(CC)c2Cl)c(F)c1.
What is the InChIKey of propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate?
The InChIKey is UEUSQBBOBYFHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O4/c1-5-12-33-27(32)17(4)35-24-13-18(6-2)8-9-19(24)15-34-20-10-11-21(22(29)14-20)26-25(28)23(7-3)30-16-31-26/h8-11,13-14,16-17H,5-7,12,15H2,1-4H3.
What are the key properties of propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate?
propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate has a molecular weight of 501.00 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2-[[4-(5-chloro-6-ethylpyrimidin-4-yl)-3-fluorophenoxy]methyl]-5-ethylphenoxy]propanoate is sourced from PubChem (CID 139967375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).