(3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one

C26H19BrCl2O4 — CID 98095800

IUPAC(3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCOc1cc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H19BrCl2O4/c1-15-3-5-17(6-4-15)23-12-19(26(30)33-23)9-16-10-21(27)25(24(11-16)31-2)32-14-18-7-8-20(28)13-22(18)29/h3-13H,14H2,1-2H3/b19-9+
InChIKeyPTQIHPUWDWKXIW-DJKKODMXSA-N
MW546.24 g/mol
LogP7.63
Rot. Bonds6

About (3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one

(3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one (PubChem CID 98095800) has the molecular formula C26H19BrCl2O4 and a molecular weight of 546.24 g/mol. Its IUPAC name is (3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one
PubChem CID98095800
Molecular FormulaC26H19BrCl2O4
Molecular Weight546.24 g/mol
Exact Mass543.98
IUPAC Name(3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCOc1cc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H19BrCl2O4/c1-15-3-5-17(6-4-15)23-12-19(26(30)33-23)9-16-10-21(27)25(24(11-16)31-2)32-14-18-7-8-20(28)13-22(18)29/h3-13H,14H2,1-2H3/b19-9+
InChIKeyPTQIHPUWDWKXIW-DJKKODMXSA-N
XLogP7.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.24
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1131446
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1491971
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080144
(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074515
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50873479
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028330
N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 46496882
(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 2261084
(3Z)-5-(4-propan-2-ylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 6034938
(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126376917
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944656

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one?
The IUPAC name of (3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one (CID 98095800) is (3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one?
The canonical SMILES for (3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one is COc1cc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one?
The InChIKey is PTQIHPUWDWKXIW-DJKKODMXSA-N. The full InChI is InChI=1S/C26H19BrCl2O4/c1-15-3-5-17(6-4-15)23-12-19(26(30)33-23)9-16-10-21(27)25(24(11-16)31-2)32-14-18-7-8-20(28)13-22(18)29/h3-13H,14H2,1-2H3/b19-9+.
What are the key properties of (3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one?
(3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one has a molecular weight of 546.24 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 98095800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).