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

C23H23FN2O4 — CID 11315837

IUPAC4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid
SMILESCc1nccn1-c1ccc(COc2cc(F)cc(C3(C(=O)O)CCOCC3)c2)cc1
InChIInChI=1S/C23H23FN2O4/c1-16-25-8-9-26(16)20-4-2-17(3-5-20)15-30-21-13-18(12-19(24)14-21)23(22(27)28)6-10-29-11-7-23/h2-5,8-9,12-14H,6-7,10-11,15H2,1H3,(H,27,28)
InChIKeyVQTVCQKDMCRNES-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.03
Rot. Bonds6

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

4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid (PubChem CID 11315837) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid
PubChem CID11315837
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid
SMILESCc1nccn1-c1ccc(COc2cc(F)cc(C3(C(=O)O)CCOCC3)c2)cc1
InChIInChI=1S/C23H23FN2O4/c1-16-25-8-9-26(16)20-4-2-17(3-5-20)15-30-21-13-18(12-19(24)14-21)23(22(27)28)6-10-29-11-7-23/h2-5,8-9,12-14H,6-7,10-11,15H2,1H3,(H,27,28)
InChIKeyVQTVCQKDMCRNES-UHFFFAOYSA-N
XLogP4.03
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid with MolForge

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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 ethyl ester
CID 11339601
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
5-[4-(4-Imidazol-1-ylbenzoyl)-2-methylphenoxy]pentanoic acid
CID 44395276
1-{4-[3-(4-Ethoxy-tetrahydro-pyran-4-yl)-5-fluoro-phenoxymethyl]-phenyl}-2-methyl-1H-imidazole
CID 11350397
4-Methoxy-4-[3-[4-(2-methylimidazol-1-yl)benzyloxy]phenyl]-3,4,5,6-tetrahydro-2H-pyran
CID 9886069
1-[4-[[3-(1-Methoxycyclohexyl)phenoxy]methyl]phenyl]-2-(trifluoromethyl)imidazole
CID 155935438

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid (CID 11315837) is 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid is Cc1nccn1-c1ccc(COc2cc(F)cc(C3(C(=O)O)CCOCC3)c2)cc1.
What is the InChIKey of 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid?
The InChIKey is VQTVCQKDMCRNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-16-25-8-9-26(16)20-4-2-17(3-5-20)15-30-21-13-18(12-19(24)14-21)23(22(27)28)6-10-29-11-7-23/h2-5,8-9,12-14H,6-7,10-11,15H2,1H3,(H,27,28).
What are the key properties of 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid?
4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid has a molecular weight of 410.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[[4-(2-methylimidazol-1-yl)phenyl]methoxy]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 11315837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).