4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C29H30N2O3 — CID 5135736

IUPAC4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCC(C)c1ccc(OCCOc2ccc(C=C3C(=O)N(c4ccccc4)N=C3C)cc2)cc1
InChIInChI=1S/C29H30N2O3/c1-4-21(2)24-12-16-27(17-13-24)34-19-18-33-26-14-10-23(11-15-26)20-28-22(3)30-31(29(28)32)25-8-6-5-7-9-25/h5-17,20-21H,4,18-19H2,1-3H3
InChIKeyVVQUELCMYNAMBW-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.46
Rot. Bonds9

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

4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 5135736) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID5135736
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCC(C)c1ccc(OCCOc2ccc(C=C3C(=O)N(c4ccccc4)N=C3C)cc2)cc1
InChIInChI=1S/C29H30N2O3/c1-4-21(2)24-12-16-27(17-13-24)34-19-18-33-26-14-10-23(11-15-26)20-28-22(3)30-31(29(28)32)25-8-6-5-7-9-25/h5-17,20-21H,4,18-19H2,1-3H3
InChIKeyVVQUELCMYNAMBW-UHFFFAOYSA-N
XLogP6.46
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one
CID 94831467
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4686181
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126004738
(4E)-2-(4-bromophenyl)-5-methyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 6522419
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2258579
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 5135736) is 4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CCC(C)c1ccc(OCCOc2ccc(C=C3C(=O)N(c4ccccc4)N=C3C)cc2)cc1.
What is the InChIKey of 4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is VVQUELCMYNAMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-4-21(2)24-12-16-27(17-13-24)34-19-18-33-26-14-10-23(11-15-26)20-28-22(3)30-31(29(28)32)25-8-6-5-7-9-25/h5-17,20-21H,4,18-19H2,1-3H3.
What are the key properties of 4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 454.57 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 5135736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).