methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate

C23H16Cl2N2O4 — CID 2266871

IUPACmethyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
SMILESC=c1[nH]n(-c2cccc(Cl)c2)c(=O)/c1=C/c1ccc(-c2ccc(Cl)c(C(=O)OC)c2)o1
InChIInChI=1S/C23H16Cl2N2O4/c1-13-18(22(28)27(26-13)16-5-3-4-15(24)11-16)12-17-7-9-21(31-17)14-6-8-20(25)19(10-14)23(29)30-2/h3-12,26H,1H2,2H3/b18-12+
InChIKeyCZLABAXJGVOTAN-LDADJPATSA-N
MW455.30 g/mol
LogP3.76
Rot. Bonds4

About methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate

methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2266871) has the molecular formula C23H16Cl2N2O4 and a molecular weight of 455.30 g/mol. Its IUPAC name is methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
PubChem CID2266871
Molecular FormulaC23H16Cl2N2O4
Molecular Weight455.30 g/mol
Exact Mass454.05
IUPAC Namemethyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
SMILESC=c1[nH]n(-c2cccc(Cl)c2)c(=O)/c1=C/c1ccc(-c2ccc(Cl)c(C(=O)OC)c2)o1
InChIInChI=1S/C23H16Cl2N2O4/c1-13-18(22(28)27(26-13)16-5-3-4-15(24)11-16)12-17-7-9-21(31-17)14-6-8-20(25)19(10-14)23(29)30-2/h3-12,26H,1H2,2H3/b18-12+
InChIKeyCZLABAXJGVOTAN-LDADJPATSA-N
XLogP3.76
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2178846
methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126398267
methyl 2-chloro-5-[5-[(E)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126159065
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
methyl 5-[5-[(E)-[3-[2-(2-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 126350257
methyl 2-chloro-4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 126002830
methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 124643452
methyl 5-[5-(3-amino-2-cyano-3-oxoprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 630273
methyl 5-[5-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 126184273
4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 123759964
methyl 5-[[(4Z)-4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6184448
prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883825

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate (CID 2266871) is methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate is C=c1[nH]n(-c2cccc(Cl)c2)c(=O)/c1=C/c1ccc(-c2ccc(Cl)c(C(=O)OC)c2)o1.
What is the InChIKey of methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is CZLABAXJGVOTAN-LDADJPATSA-N. The full InChI is InChI=1S/C23H16Cl2N2O4/c1-13-18(22(28)27(26-13)16-5-3-4-15(24)11-16)12-17-7-9-21(31-17)14-6-8-20(25)19(10-14)23(29)30-2/h3-12,26H,1H2,2H3/b18-12+.
What are the key properties of methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 455.30 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2266871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).