2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde

C23H21F2N3O3 — CID 89001446

IUPAC2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde
SMILESCN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(C3CC(=CC=O)C3)c2)N=C1N
InChIInChI=1S/C23H21F2N3O3/c1-28-20(30)23(27-22(28)26,17-5-7-19(8-6-17)31-21(24)25)18-4-2-3-15(13-18)16-11-14(12-16)9-10-29/h2-10,13,16,21H,11-12H2,1H3,(H2,26,27)/b14-9-
InChIKeyXDNKTQFWYKVZGR-ZROIWOOFSA-N
MW425.44 g/mol
LogP3.32
Rot. Bonds6

About 2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde

2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde (PubChem CID 89001446) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde.

Molecular Properties

Compound Name2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde
PubChem CID89001446
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde
SMILESCN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(C3CC(=CC=O)C3)c2)N=C1N
InChIInChI=1S/C23H21F2N3O3/c1-28-20(30)23(27-22(28)26,17-5-7-19(8-6-17)31-21(24)25)18-4-2-3-15(13-18)16-11-14(12-16)9-10-29/h2-10,13,16,21H,11-12H2,1H3,(H2,26,27)/b14-9-
InChIKeyXDNKTQFWYKVZGR-ZROIWOOFSA-N
XLogP3.32
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[3-[(E)-2-cyclopropyl-1-fluoroethenyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
CID 25196989
2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-hydroxyphenyl)-3-methylimidazol-4-one;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
CID 159895842
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one
CID 52944411
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one
CID 52940974
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-enylphenyl)-3-methylimidazol-4-one
CID 67537147
2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-[(Z)-prop-1-enyl]phenyl]-3-methylimidazol-4-one
CID 25125321
2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-methylphenyl)imidazol-4-one;2-methylguanidine;hydrochloride
CID 158457531
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-[3-(2-methylbut-3-enoxy)phenyl]imidazol-4-one
CID 25127295
2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-hydroxybutyl)phenyl]-3-methylimidazol-4-one
CID 67565324
2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-ethoxybutan-2-yl)phenyl]-3-methylimidazol-4-one
CID 25123320
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2,5-difluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 52944484
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-[3-(3-methylbut-3-enoxy)phenyl]imidazol-4-one
CID 25127296

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde?
The IUPAC name of 2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde (CID 89001446) is 2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde.
What is the SMILES notation for 2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde?
The canonical SMILES for 2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde is CN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(C3CC(=CC=O)C3)c2)N=C1N.
What is the InChIKey of 2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde?
The InChIKey is XDNKTQFWYKVZGR-ZROIWOOFSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-28-20(30)23(27-22(28)26,17-5-7-19(8-6-17)31-21(24)25)18-4-2-3-15(13-18)16-11-14(12-16)9-10-29/h2-10,13,16,21H,11-12H2,1H3,(H2,26,27)/b14-9-.
What are the key properties of 2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde?
2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde has a molecular weight of 425.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]cyclobutylidene]acetaldehyde is sourced from PubChem (CID 89001446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).