4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C30H30N2O5 — CID 2927601

IUPAC4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESC=CCc1ccccc1OCCOc1c(OC)cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C30H30N2O5/c1-5-11-23-12-9-10-15-26(23)36-16-17-37-29-27(34-3)19-22(20-28(29)35-4)18-25-21(2)31-32(30(25)33)24-13-7-6-8-14-24/h5-10,12-15,18-20H,1,11,16-17H2,2-4H3
InChIKeyPIQYHHXHUKNVIF-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.70
Rot. Bonds11

About 4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 2927601) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID2927601
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESC=CCc1ccccc1OCCOc1c(OC)cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C30H30N2O5/c1-5-11-23-12-9-10-15-26(23)36-16-17-37-29-27(34-3)19-22(20-28(29)35-4)18-25-21(2)31-32(30(25)33)24-13-7-6-8-14-24/h5-10,12-15,18-20H,1,11,16-17H2,2-4H3
InChIKeyPIQYHHXHUKNVIF-UHFFFAOYSA-N
XLogP5.70
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4686181
(4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126074838
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
CID 2869483
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 3118157
(4Z)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6183110
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44807683
4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1006410
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 56691548
4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 2927601) is 4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is C=CCc1ccccc1OCCOc1c(OC)cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc1OC.
What is the InChIKey of 4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is PIQYHHXHUKNVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-5-11-23-12-9-10-15-26(23)36-16-17-37-29-27(34-3)19-22(20-28(29)35-4)18-25-21(2)31-32(30(25)33)24-13-7-6-8-14-24/h5-10,12-15,18-20H,1,11,16-17H2,2-4H3.
What are the key properties of 4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 498.58 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2927601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).