[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate

C20H16Cl2N2O4 — CID 2255763

IUPAC[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESC=c1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)/c1=C\c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C20H16Cl2N2O4/c1-11-15(8-13-4-7-18(28-12(2)25)19(9-13)27-3)20(26)24(23-11)14-5-6-16(21)17(22)10-14/h4-10,23H,1H2,2-3H3/b15-8-
InChIKeySDSCDTFRNUKXEC-NVNXTCNLSA-N
MW419.26 g/mol
LogP2.65
Rot. Bonds4

About [4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate

[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 2255763) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is [4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID2255763
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESC=c1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)/c1=C\c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C20H16Cl2N2O4/c1-11-15(8-13-4-7-18(28-12(2)25)19(9-13)27-3)20(26)24(23-11)14-5-6-16(21)17(22)10-14/h4-10,23H,1H2,2-3H3/b15-8-
InChIKeySDSCDTFRNUKXEC-NVNXTCNLSA-N
XLogP2.65
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2058463
(4Z)-2-(4-chlorophenyl)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
CID 2293570
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate
CID 5059059
4-[(4E)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264911
3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2165681
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2184287
4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
CID 2295756
[2-methoxy-4-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2272447

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate (CID 2255763) is [4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate is C=c1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)/c1=C\c1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of [4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is SDSCDTFRNUKXEC-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-11-15(8-13-4-7-18(28-12(2)25)19(9-13)27-3)20(26)24(23-11)14-5-6-16(21)17(22)10-14/h4-10,23H,1H2,2-3H3/b15-8-.
What are the key properties of [4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate?
[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 419.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 2255763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).