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

C30H39FN2O4 — CID 59138159

IUPACethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate
SMILESCCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)OCC)ccc2F)cc1
InChIInChI=1S/C30H39FN2O4/c1-7-11-12-26-32-30(8-2,9-3)27(34)33(26)20-21-13-15-22(16-14-21)24-19-23(17-18-25(24)31)37-29(5,6)28(35)36-10-4/h13-19H,7-12,20H2,1-6H3
InChIKeyNQIJPDMDWLRGKU-UHFFFAOYSA-N
MW510.65 g/mol
LogP6.70
Rot. Bonds12

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

ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate (PubChem CID 59138159) has the molecular formula C30H39FN2O4 and a molecular weight of 510.65 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate
PubChem CID59138159
Molecular FormulaC30H39FN2O4
Molecular Weight510.65 g/mol
Exact Mass510.29
IUPAC Nameethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate
SMILESCCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)OCC)ccc2F)cc1
InChIInChI=1S/C30H39FN2O4/c1-7-11-12-26-32-30(8-2,9-3)27(34)33(26)20-21-13-15-22(16-14-21)24-19-23(17-18-25(24)31)37-29(5,6)28(35)36-10-4/h13-19H,7-12,20H2,1-6H3
InChIKeyNQIJPDMDWLRGKU-UHFFFAOYSA-N
XLogP6.70
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 56.70
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]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate (CID 59138159) is ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate is CCCCC1=NC(CC)(CC)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)OCC)ccc2F)cc1.
What is the InChIKey of ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate?
The InChIKey is NQIJPDMDWLRGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O4/c1-7-11-12-26-32-30(8-2,9-3)27(34)33(26)20-21-13-15-22(16-14-21)24-19-23(17-18-25(24)31)37-29(5,6)28(35)36-10-4/h13-19H,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]-2-methylpropanoate?
ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate has a molecular weight of 510.65 g/mol, XLogP of 6.70, 12 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]-2-methylpropanoate is sourced from PubChem (CID 59138159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).