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

C26H20ClN3O3 — CID 66956182

IUPAC2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one
SMILESCOc1ccc(-c2ccc(C=C3N=C(N)N(Cc4ccc5ccccc5c4)C3=O)o2)cc1Cl
InChIInChI=1S/C26H20ClN3O3/c1-32-24-10-8-19(13-21(24)27)23-11-9-20(33-23)14-22-25(31)30(26(28)29-22)15-16-6-7-17-4-2-3-5-18(17)12-16/h2-14H,15H2,1H3,(H2,28,29)
InChIKeyBDNHNKSOCCLMJN-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.46
Rot. Bonds5

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

2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one (PubChem CID 66956182) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one
PubChem CID66956182
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Name2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one
SMILESCOc1ccc(-c2ccc(C=C3N=C(N)N(Cc4ccc5ccccc5c4)C3=O)o2)cc1Cl
InChIInChI=1S/C26H20ClN3O3/c1-32-24-10-8-19(13-21(24)27)23-11-9-20(33-23)14-22-25(31)30(26(28)29-22)15-16-6-7-17-4-2-3-5-18(17)12-16/h2-14H,15H2,1H3,(H2,28,29)
InChIKeyBDNHNKSOCCLMJN-UHFFFAOYSA-N
XLogP5.46
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.46
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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Related Compounds

(5E)-2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)imidazol-4-one
CID 66956320
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837208
(4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one
CID 139254296
3-[5-[(2-amino-1-methyl-5-oxoimidazol-4-ylidene)methyl]furan-2-yl]-4-methoxybenzonitrile
CID 66910268
(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88888203
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188181
(5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6082178
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236673
methyl 5-[[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4045144
(E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-1-(2-chlorophenothiazin-10-yl)prop-2-en-1-one
CID 91689756
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126204116
ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 124663478

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one?
The IUPAC name of 2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one (CID 66956182) is 2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one?
The canonical SMILES for 2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one is COc1ccc(-c2ccc(C=C3N=C(N)N(Cc4ccc5ccccc5c4)C3=O)o2)cc1Cl.
What is the InChIKey of 2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one?
The InChIKey is BDNHNKSOCCLMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-32-24-10-8-19(13-21(24)27)23-11-9-20(33-23)14-22-25(31)30(26(28)29-22)15-16-6-7-17-4-2-3-5-18(17)12-16/h2-14H,15H2,1H3,(H2,28,29).
What are the key properties of 2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one?
2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one has a molecular weight of 457.92 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-3-(naphthalen-2-ylmethyl)imidazol-4-one is sourced from PubChem (CID 66956182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).