(5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one

C24H22ClN3O3 — CID 66956320

IUPAC(5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one
SMILESCOc1ccc(-c2ccc(/C=C3/N=C(N)N(CCCc4ccccc4)C3=O)o2)cc1Cl
InChIInChI=1S/C24H22ClN3O3/c1-30-22-11-9-17(14-19(22)25)21-12-10-18(31-21)15-20-23(29)28(24(26)27-20)13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H2,26,27)/b20-15+
InChIKeyZPIYJKPAQCPRDE-HMMYKYKNSA-N
MW435.91 g/mol
LogP4.74
Rot. Bonds7

About (5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one

(5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one (PubChem CID 66956320) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is (5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one
PubChem CID66956320
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name(5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one
SMILESCOc1ccc(-c2ccc(/C=C3/N=C(N)N(CCCc4ccccc4)C3=O)o2)cc1Cl
InChIInChI=1S/C24H22ClN3O3/c1-30-22-11-9-17(14-19(22)25)21-12-10-18(31-21)15-20-23(29)28(24(26)27-20)13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H2,26,27)/b20-15+
InChIKeyZPIYJKPAQCPRDE-HMMYKYKNSA-N
XLogP4.74
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one?
The IUPAC name of (5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one (CID 66956320) is (5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one is COc1ccc(-c2ccc(/C=C3/N=C(N)N(CCCc4ccccc4)C3=O)o2)cc1Cl.
What is the InChIKey of (5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one?
The InChIKey is ZPIYJKPAQCPRDE-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-30-22-11-9-17(14-19(22)25)21-12-10-18(31-21)15-20-23(29)28(24(26)27-20)13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H2,26,27)/b20-15+.
What are the key properties of (5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one?
(5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one has a molecular weight of 435.91 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one is sourced from PubChem (CID 66956320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).