(4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate

C27H29FN2O3 — CID 14718862

IUPAC(4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate
SMILESCC1(c2ncc(C(C(=O)OCc3ccc(F)c(Oc4ccccc4)c3)C(C)(C)C)cn2)CC1
InChIInChI=1S/C27H29FN2O3/c1-26(2,3)23(19-15-29-25(30-16-19)27(4)12-13-27)24(31)32-17-18-10-11-21(28)22(14-18)33-20-8-6-5-7-9-20/h5-11,14-16,23H,12-13,17H2,1-4H3
InChIKeyODNNJQIFRAXEOF-UHFFFAOYSA-N
MW448.54 g/mol
LogP6.33
Rot. Bonds7

About (4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate

(4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate (PubChem CID 14718862) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is (4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate.

Molecular Properties

Compound Name(4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate
PubChem CID14718862
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name(4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate
SMILESCC1(c2ncc(C(C(=O)OCc3ccc(F)c(Oc4ccccc4)c3)C(C)(C)C)cn2)CC1
InChIInChI=1S/C27H29FN2O3/c1-26(2,3)23(19-15-29-25(30-16-19)27(4)12-13-27)24(31)32-17-18-10-11-21(28)22(14-18)33-20-8-6-5-7-9-20/h5-11,14-16,23H,12-13,17H2,1-4H3
InChIKeyODNNJQIFRAXEOF-UHFFFAOYSA-N
XLogP6.33
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-fluoro-3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-2-cyclopropylacetate
CID 54515227
4-[4-(4-chlorophenyl)-2,3-difluoro-5,5-dimethylhex-2-enyl]-1-fluoro-2-phenoxybenzene
CID 140995550
1-fluoro-4-[[2-(4-iodophenyl)-2-methylpropoxy]methyl]-2-phenoxybenzene
CID 15582674
cyclopropyl 2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxy-2-methylbutanoate
CID 70013522
2-(4-fluoro-3-phenoxyphenyl)ethanamine
CID 170887829
(4-fluoro-3-phenoxyphenyl)methyl 3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88710022
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
CID 15582659
1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 15582667
4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
bis(4-fluoro-3-phenoxyphenyl)methanone
CID 67872405
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778
2-fluoroethyl 7-[(4-fluoro-3-phenoxyphenyl)methoxy]-6,6-dimethylhepta-2,4-dienoate
CID 139608607

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate?
The IUPAC name of (4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate (CID 14718862) is (4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate.
What is the SMILES notation for (4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate?
The canonical SMILES for (4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate is CC1(c2ncc(C(C(=O)OCc3ccc(F)c(Oc4ccccc4)c3)C(C)(C)C)cn2)CC1.
What is the InChIKey of (4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate?
The InChIKey is ODNNJQIFRAXEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-26(2,3)23(19-15-29-25(30-16-19)27(4)12-13-27)24(31)32-17-18-10-11-21(28)22(14-18)33-20-8-6-5-7-9-20/h5-11,14-16,23H,12-13,17H2,1-4H3.
What are the key properties of (4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate?
(4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate has a molecular weight of 448.54 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-phenoxyphenyl)methyl 3,3-dimethyl-2-[2-(1-methylcyclopropyl)pyrimidin-5-yl]butanoate is sourced from PubChem (CID 14718862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).