ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate

C31H41FN2O4 — CID 59138173

IUPACethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
SMILESCCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)OCC)C(C)C)ccc2F)cc1
InChIInChI=1S/C31H41FN2O4/c1-7-11-12-27-33-31(8-2,9-3)30(36)34(27)20-22-13-15-23(16-14-22)25-19-24(17-18-26(25)32)38-28(21(5)6)29(35)37-10-4/h13-19,21,28H,7-12,20H2,1-6H3
InChIKeyXIGSCXXWMAYSNL-UHFFFAOYSA-N
MW524.68 g/mol
LogP6.95
Rot. Bonds13

About ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate

ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate (PubChem CID 59138173) has the molecular formula C31H41FN2O4 and a molecular weight of 524.68 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
PubChem CID59138173
Molecular FormulaC31H41FN2O4
Molecular Weight524.68 g/mol
Exact Mass524.31
IUPAC Nameethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
SMILESCCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)OCC)C(C)C)ccc2F)cc1
InChIInChI=1S/C31H41FN2O4/c1-7-11-12-27-33-31(8-2,9-3)30(36)34(27)20-22-13-15-23(16-14-22)25-19-24(17-18-26(25)32)38-28(21(5)6)29(35)37-10-4/h13-19,21,28H,7-12,20H2,1-6H3
InChIKeyXIGSCXXWMAYSNL-UHFFFAOYSA-N
XLogP6.95
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate?
The IUPAC name of ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate (CID 59138173) is ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate is CCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)OCC)C(C)C)ccc2F)cc1.
What is the InChIKey of ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate?
The InChIKey is XIGSCXXWMAYSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O4/c1-7-11-12-27-33-31(8-2,9-3)30(36)34(27)20-22-13-15-23(16-14-22)25-19-24(17-18-26(25)32)38-28(21(5)6)29(35)37-10-4/h13-19,21,28H,7-12,20H2,1-6H3.
What are the key properties of ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate?
ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate has a molecular weight of 524.68 g/mol, XLogP of 6.95, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate is sourced from PubChem (CID 59138173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).