ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate

C30H38N2O4 — CID 89299077

IUPACethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate
SMILESC=C(c1ccc(CN2C(=O)C(C)(C)N=C2CCCC)cc1)c1cccc(OC(C)(C)C(=O)OCC)c1
InChIInChI=1S/C30H38N2O4/c1-8-10-14-26-31-29(4,5)27(33)32(26)20-22-15-17-23(18-16-22)21(3)24-12-11-13-25(19-24)36-30(6,7)28(34)35-9-2/h11-13,15-19H,3,8-10,14,20H2,1-2,4-7H3
InChIKeyXHFNQKBXBDBUIG-UHFFFAOYSA-N
MW490.64 g/mol
LogP6.18
Rot. Bonds11

About ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate

ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate (PubChem CID 89299077) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate
PubChem CID89299077
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Nameethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate
SMILESC=C(c1ccc(CN2C(=O)C(C)(C)N=C2CCCC)cc1)c1cccc(OC(C)(C)C(=O)OCC)c1
InChIInChI=1S/C30H38N2O4/c1-8-10-14-26-31-29(4,5)27(33)32(26)20-22-15-17-23(18-16-22)21(3)24-12-11-13-25(19-24)36-30(6,7)28(34)35-9-2/h11-13,15-19H,3,8-10,14,20H2,1-2,4-7H3
InChIKeyXHFNQKBXBDBUIG-UHFFFAOYSA-N
XLogP6.18
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate (CID 89299077) is ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate is C=C(c1ccc(CN2C(=O)C(C)(C)N=C2CCCC)cc1)c1cccc(OC(C)(C)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate?
The InChIKey is XHFNQKBXBDBUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-8-10-14-26-31-29(4,5)27(33)32(26)20-22-15-17-23(18-16-22)21(3)24-12-11-13-25(19-24)36-30(6,7)28(34)35-9-2/h11-13,15-19H,3,8-10,14,20H2,1-2,4-7H3.
What are the key properties of ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate?
ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate has a molecular weight of 490.64 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]ethenyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 89299077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).