methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate

C22H13ClO5 — CID 126398267

IUPACmethyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc1Cl
InChIInChI=1S/C22H13ClO5/c1-27-22(26)16-10-12(6-8-18(16)23)19-9-7-13(28-19)11-17-20(24)14-4-2-3-5-15(14)21(17)25/h2-11H,1H3
InChIKeyZLBYAWXARMCWLS-UHFFFAOYSA-N
MW392.79 g/mol
LogP4.85
Rot. Bonds3

About methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate

methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 126398267) has the molecular formula C22H13ClO5 and a molecular weight of 392.79 g/mol. Its IUPAC name is methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
PubChem CID126398267
Molecular FormulaC22H13ClO5
Molecular Weight392.79 g/mol
Exact Mass392.05
IUPAC Namemethyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc1Cl
InChIInChI=1S/C22H13ClO5/c1-27-22(26)16-10-12(6-8-18(16)23)19-9-7-13(28-19)11-17-20(24)14-4-2-3-5-15(14)21(17)25/h2-11H,1H3
InChIKeyZLBYAWXARMCWLS-UHFFFAOYSA-N
XLogP4.85
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', '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

methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 985055
2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione
CID 91010798
ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126373216
methyl 2-chloro-4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 126002830
methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 5173296
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
methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 2266871
ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3948974
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 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 6532942

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate (CID 126398267) is methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate is COC(=O)c1cc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is ZLBYAWXARMCWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClO5/c1-27-22(26)16-10-12(6-8-18(16)23)19-9-7-13(28-19)11-17-20(24)14-4-2-3-5-15(14)21(17)25/h2-11H,1H3.
What are the key properties of methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate?
methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 392.79 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126398267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).