4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine

C29H30FN3O3 — CID 25176246

IUPAC4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine
SMILESCOc1cc(OCCN2CCOCC2)ccc1-c1ccc(Cc2ncc(-c3cccc(F)c3)[nH]2)cc1
InChIInChI=1S/C29H30FN3O3/c1-34-28-19-25(36-16-13-33-11-14-35-15-12-33)9-10-26(28)22-7-5-21(6-8-22)17-29-31-20-27(32-29)23-3-2-4-24(30)18-23/h2-10,18-20H,11-17H2,1H3,(H,31,32)
InChIKeyBDEWWYBSEGPEHV-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.19
Rot. Bonds9

About 4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine

4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine (PubChem CID 25176246) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine
PubChem CID25176246
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine
SMILESCOc1cc(OCCN2CCOCC2)ccc1-c1ccc(Cc2ncc(-c3cccc(F)c3)[nH]2)cc1
InChIInChI=1S/C29H30FN3O3/c1-34-28-19-25(36-16-13-33-11-14-35-15-12-33)9-10-26(28)22-7-5-21(6-8-22)17-29-31-20-27(32-29)23-3-2-4-24(30)18-23/h2-10,18-20H,11-17H2,1H3,(H,31,32)
InChIKeyBDEWWYBSEGPEHV-UHFFFAOYSA-N
XLogP5.19
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine (CID 25176246) is 4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine is COc1cc(OCCN2CCOCC2)ccc1-c1ccc(Cc2ncc(-c3cccc(F)c3)[nH]2)cc1.
What is the InChIKey of 4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine?
The InChIKey is BDEWWYBSEGPEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-34-28-19-25(36-16-13-33-11-14-35-15-12-33)9-10-26(28)22-7-5-21(6-8-22)17-29-31-20-27(32-29)23-3-2-4-24(30)18-23/h2-10,18-20H,11-17H2,1H3,(H,31,32).
What are the key properties of 4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine?
4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine has a molecular weight of 487.58 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-3-methoxyphenoxy]ethyl]morpholine is sourced from PubChem (CID 25176246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).