4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C29H29BrN2O4 — CID 3948330

IUPAC4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(Br)c1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C29H29BrN2O4/c1-5-34-27-18-22(16-25-21(4)31-32(29(25)33)23-9-7-6-8-10-23)17-26(30)28(27)36-12-11-35-24-14-19(2)13-20(3)15-24/h6-10,13-18H,5,11-12H2,1-4H3
InChIKeyAWUHWLINIXVHIN-UHFFFAOYSA-N
MW549.47 g/mol
LogP6.73
Rot. Bonds9

About 4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 3948330) has the molecular formula C29H29BrN2O4 and a molecular weight of 549.47 g/mol. Its IUPAC name is 4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID3948330
Molecular FormulaC29H29BrN2O4
Molecular Weight549.47 g/mol
Exact Mass548.13
IUPAC Name4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(Br)c1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C29H29BrN2O4/c1-5-34-27-18-22(16-25-21(4)31-32(29(25)33)23-9-7-6-8-10-23)17-26(30)28(27)36-12-11-35-24-14-19(2)13-20(3)15-24/h6-10,13-18H,5,11-12H2,1-4H3
InChIKeyAWUHWLINIXVHIN-UHFFFAOYSA-N
XLogP6.73
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4095018
4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4686181
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19655759
(4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126074838
2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
(4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6254568
4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 56691548
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 21213067

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 3948330) is 4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(Br)c1OCCOc1cc(C)cc(C)c1.
What is the InChIKey of 4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is AWUHWLINIXVHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O4/c1-5-34-27-18-22(16-25-21(4)31-32(29(25)33)23-9-7-6-8-10-23)17-26(30)28(27)36-12-11-35-24-14-19(2)13-20(3)15-24/h6-10,13-18H,5,11-12H2,1-4H3.
What are the key properties of 4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 549.47 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3948330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).