ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate

C25H27FN2O4 — CID 11339601

IUPACethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIInChI=1S/C25H27FN2O4/c1-3-31-24(29)25(8-12-30-13-9-25)20-14-21(26)16-23(15-20)32-17-19-4-6-22(7-5-19)28-11-10-27-18(28)2/h4-7,10-11,14-16H,3,8-9,12-13,17H2,1-2H3
InChIKeySNAQPKWTPCDKQR-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.51
Rot. Bonds7

About ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate

ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate (PubChem CID 11339601) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate
PubChem CID11339601
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Nameethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIInChI=1S/C25H27FN2O4/c1-3-31-24(29)25(8-12-30-13-9-25)20-14-21(26)16-23(15-20)32-17-19-4-6-22(7-5-19)28-11-10-27-18(28)2/h4-7,10-11,14-16H,3,8-9,12-13,17H2,1-2H3
InChIKeySNAQPKWTPCDKQR-UHFFFAOYSA-N
XLogP4.51
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-fluoro-3-(4-(2-methyl-1H-imidazol-1-yl)benzyloxy)phenyl)-4-methoxy-3,4,5,6-tetrahydro-2H-pyran
CID 10386055
CJ-13454
CID 9931329
4-{3-Fluoro-5-[4-(2-methyl-imidazol-1-yl)-benzyloxy]-phenyl}-tetrahydro-pyran-4-ol
CID 11164952
1-(4-{3-Fluoro-5-[4-(2-methyl-imidazol-1-yl)-benzyloxy]-phenyl}-tetrahydro-pyran-4-yl)-ethanone
CID 11269805
1-{4-[3-Fluoro-5-(4-methylsulfanyl-tetrahydro-pyran-4-yl)-phenoxymethyl]-phenyl}-2-methyl-1H-imidazole
CID 11269914
4-{3-Fluoro-5-[4-(2-methyl-imidazol-1-yl)-benzyloxy]-phenyl}-tetrahydro-pyran-4-carboxylic acid methylamide
CID 11487048
N,N-Dimethyl-4-[5-fluoro-3-[4-(2-methylimidazol-1-yl)benzyloxy]phenyl]-3,4,5,6-tetrahydro-2H-pyran-4-carboxamide
CID 11774961
1-{4-[3-(4-Ethoxy-tetrahydro-pyran-4-yl)-5-fluoro-phenoxymethyl]-phenyl}-2-methyl-1H-imidazole
CID 11350397
4-(3-Fluoro-5-((4-(2-methyl-1H-imidazol-1-YL)benzyl)oxy)phenyl)tetrahydro-2H-pyran-4-carboxylic acid
CID 11315837
1-[4-[[3-Fluoro-5-(4-methylsulfinyloxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
CID 11304929
1-{4-[3-Fluoro-5-(4-methanesulfonyl-tetrahydro-pyran-4-yl)-phenoxymethyl]-phenyl}-2-methyl-1H-imidazole
CID 11362777
ethyl 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-4-carboxylate
CID 16190845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate?
The IUPAC name of ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate (CID 11339601) is ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate.
What is the SMILES notation for ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate?
The canonical SMILES for ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate is CCOC(=O)C1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1.
What is the InChIKey of ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate?
The InChIKey is SNAQPKWTPCDKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-3-31-24(29)25(8-12-30-13-9-25)20-14-21(26)16-23(15-20)32-17-19-4-6-22(7-5-19)28-11-10-27-18(28)2/h4-7,10-11,14-16H,3,8-9,12-13,17H2,1-2H3.
What are the key properties of ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate?
ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate has a molecular weight of 438.50 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 11339601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).