4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C26H23BrN2O4 — CID 3877997

IUPAC4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cccc(OCCOc2ccc(Br)cc2C=C2C(=O)N(c3ccccc3)N=C2C)c1
InChIInChI=1S/C26H23BrN2O4/c1-18-24(26(30)29(28-18)21-7-4-3-5-8-21)16-19-15-20(27)11-12-25(19)33-14-13-32-23-10-6-9-22(17-23)31-2/h3-12,15-17H,13-14H2,1-2H3
InChIKeyRSMTWBPTJNSANT-UHFFFAOYSA-N
MW507.38 g/mol
LogP5.72
Rot. Bonds8

About 4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 3877997) has the molecular formula C26H23BrN2O4 and a molecular weight of 507.38 g/mol. Its IUPAC name is 4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID3877997
Molecular FormulaC26H23BrN2O4
Molecular Weight507.38 g/mol
Exact Mass506.08
IUPAC Name4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cccc(OCCOc2ccc(Br)cc2C=C2C(=O)N(c3ccccc3)N=C2C)c1
InChIInChI=1S/C26H23BrN2O4/c1-18-24(26(30)29(28-18)21-7-4-3-5-8-21)16-19-15-20(27)11-12-25(19)33-14-13-32-23-10-6-9-22(17-23)31-2/h3-12,15-17H,13-14H2,1-2H3
InChIKeyRSMTWBPTJNSANT-UHFFFAOYSA-N
XLogP5.72
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 55.72
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-[(5-bromo-2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1366980
2-[4-bromo-2-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 1010871
4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4686181
3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71833380
4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4700154
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799
4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1221892
(4E)-4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126048325
(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
CID 2869483
2-[4-bromo-2-[(Z)-[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 5457305

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 3877997) is 4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cccc(OCCOc2ccc(Br)cc2C=C2C(=O)N(c3ccccc3)N=C2C)c1.
What is the InChIKey of 4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is RSMTWBPTJNSANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O4/c1-18-24(26(30)29(28-18)21-7-4-3-5-8-21)16-19-15-20(27)11-12-25(19)33-14-13-32-23-10-6-9-22(17-23)31-2/h3-12,15-17H,13-14H2,1-2H3.
What are the key properties of 4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 507.38 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3877997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).