4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C28H29N3O3 — CID 3871120

IUPAC4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1ccc(OCCOc2cccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1C
InChIInChI=1S/C28H29N3O3/c1-20-13-14-26(17-21(20)2)34-16-15-33-25-12-8-9-23(18-25)19-29-27-22(3)30(4)31(28(27)32)24-10-6-5-7-11-24/h5-14,17-19H,15-16H2,1-4H3/b29-19+
InChIKeyOTQLFHZMGIVTIU-VUTHCHCSSA-N
MW455.56 g/mol
LogP5.31
Rot. Bonds8

About 4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3871120) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3871120
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1ccc(OCCOc2cccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1C
InChIInChI=1S/C28H29N3O3/c1-20-13-14-26(17-21(20)2)34-16-15-33-25-12-8-9-23(18-25)19-29-27-22(3)30(4)31(28(27)32)24-10-6-5-7-11-24/h5-14,17-19H,15-16H2,1-4H3/b29-19+
InChIKeyOTQLFHZMGIVTIU-VUTHCHCSSA-N
XLogP5.31
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 17380036
4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 92664419
4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4045753
4-[(3-bromo-4-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3531138
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 545014
4-[(4-chloro-3-nitrophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3376750
[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate
CID 154585357
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3,4-dimethylphenoxy)acetamide
CID 2709614
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3871120) is 4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1ccc(OCCOc2cccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1C.
What is the InChIKey of 4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is OTQLFHZMGIVTIU-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20-13-14-26(17-21(20)2)34-16-15-33-25-12-8-9-23(18-25)19-29-27-22(3)30(4)31(28(27)32)24-10-6-5-7-11-24/h5-14,17-19H,15-16H2,1-4H3/b29-19+.
What are the key properties of 4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 455.56 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3871120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).