2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one

C23H27F2N3O3 — CID 25123320

IUPAC2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one
SMILESCCOCCC(C)c1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C23H27F2N3O3/c1-4-30-13-12-15(2)16-6-5-7-18(14-16)23(20(29)28(3)22(26)27-23)17-8-10-19(11-9-17)31-21(24)25/h5-11,14-15,21H,4,12-13H2,1-3H3,(H2,26,27)
InChIKeyCTAKVGQQFOOPPZ-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.85
Rot. Bonds9

About 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one

2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one (PubChem CID 25123320) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one
PubChem CID25123320
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one
SMILESCCOCCC(C)c1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C23H27F2N3O3/c1-4-30-13-12-15(2)16-6-5-7-18(14-16)23(20(29)28(3)22(26)27-23)17-8-10-19(11-9-17)31-21(24)25/h5-11,14-15,21H,4,12-13H2,1-3H3,(H2,26,27)
InChIKeyCTAKVGQQFOOPPZ-UHFFFAOYSA-N
XLogP3.85
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one (CID 25123320) is 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one is CCOCCC(C)c1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one?
The InChIKey is CTAKVGQQFOOPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-4-30-13-12-15(2)16-6-5-7-18(14-16)23(20(29)28(3)22(26)27-23)17-8-10-19(11-9-17)31-21(24)25/h5-11,14-15,21H,4,12-13H2,1-3H3,(H2,26,27).
What are the key properties of 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one?
2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one has a molecular weight of 431.48 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 25123320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).