3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate

C23H23N2O5- — CID 2165681

IUPAC3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
SMILESC=c1[nH]n(-c2cccc(C(=O)[O-])c2)c(=O)/c1=C/c1ccc(OCCCC)c(OC)c1
InChIInChI=1S/C23H24N2O5/c1-4-5-11-30-20-10-9-16(13-21(20)29-3)12-19-15(2)24-25(22(19)26)18-8-6-7-17(14-18)23(27)28/h6-10,12-14,24H,2,4-5,11H2,1,3H3,(H,27,28)/p-1/b19-12+
InChIKeyFCIFVJHKILWREK-XDHOZWIPSA-M
MW407.45 g/mol
LogP0.96
Rot. Bonds8

About 3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate

3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate (PubChem CID 2165681) has the molecular formula C23H23N2O5- and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate.

Molecular Properties

Compound Name3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
PubChem CID2165681
Molecular FormulaC23H23N2O5-
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
SMILESC=c1[nH]n(-c2cccc(C(=O)[O-])c2)c(=O)/c1=C/c1ccc(OCCCC)c(OC)c1
InChIInChI=1S/C23H24N2O5/c1-4-5-11-30-20-10-9-16(13-21(20)29-3)12-19-15(2)24-25(22(19)26)18-8-6-7-17(14-18)23(27)28/h6-10,12-14,24H,2,4-5,11H2,1,3H3,(H,27,28)/p-1/b19-12+
InChIKeyFCIFVJHKILWREK-XDHOZWIPSA-M
XLogP0.96
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4E)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264911
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2058463
3-[4-[(4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 3531655
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2265081
[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 2255763
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
4-[(4E)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2294240
ethyl 3-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174554
[2-methoxy-4-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2272447
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126414957

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
The IUPAC name of 3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate (CID 2165681) is 3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate.
What is the SMILES notation for 3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
The canonical SMILES for 3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate is C=c1[nH]n(-c2cccc(C(=O)[O-])c2)c(=O)/c1=C/c1ccc(OCCCC)c(OC)c1.
What is the InChIKey of 3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
The InChIKey is FCIFVJHKILWREK-XDHOZWIPSA-M. The full InChI is InChI=1S/C23H24N2O5/c1-4-5-11-30-20-10-9-16(13-21(20)29-3)12-19-15(2)24-25(22(19)26)18-8-6-7-17(14-18)23(27)28/h6-10,12-14,24H,2,4-5,11H2,1,3H3,(H,27,28)/p-1/b19-12+.
What are the key properties of 3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate?
3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate has a molecular weight of 407.45 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate is sourced from PubChem (CID 2165681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).