3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid

C22H14Cl2N2O5 — CID 71820251

IUPAC3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(C=C2C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)o1
InChIInChI=1S/C22H14Cl2N2O5/c1-11-2-3-12(22(29)30)8-15(11)19-7-5-14(31-19)10-16-20(27)25-26(21(16)28)13-4-6-17(23)18(24)9-13/h2-10H,1H3,(H,25,27)(H,29,30)
InChIKeyDOOWRNVPEIRISE-UHFFFAOYSA-N
MW457.27 g/mol
LogP4.72
Rot. Bonds4

About 3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid

3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 71820251) has the molecular formula C22H14Cl2N2O5 and a molecular weight of 457.27 g/mol. Its IUPAC name is 3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
PubChem CID71820251
Molecular FormulaC22H14Cl2N2O5
Molecular Weight457.27 g/mol
Exact Mass456.03
IUPAC Name3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(C=C2C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)o1
InChIInChI=1S/C22H14Cl2N2O5/c1-11-2-3-12(22(29)30)8-15(11)19-7-5-14(31-19)10-16-20(27)25-26(21(16)28)13-4-6-17(23)18(24)9-13/h2-10H,1H3,(H,25,27)(H,29,30)
InChIKeyDOOWRNVPEIRISE-UHFFFAOYSA-N
XLogP4.72
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.27
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 73253725
methyl 4-[4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 3898381
3-[5-[(E)-[1-(3-chloro-4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1273139
methyl 4-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 1007541
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 92898695
4-[5-[(E)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6367665
(4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1361974
4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 2180875
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966
4-chloro-3-[5-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2177771
4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1269383
(4Z)-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2264914

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (CID 71820251) is 3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(C=C2C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)o1.
What is the InChIKey of 3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?
The InChIKey is DOOWRNVPEIRISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O5/c1-11-2-3-12(22(29)30)8-15(11)19-7-5-14(31-19)10-16-20(27)25-26(21(16)28)13-4-6-17(23)18(24)9-13/h2-10H,1H3,(H,25,27)(H,29,30).
What are the key properties of 3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?
3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 457.27 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 71820251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).