diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate

C18H20O6 — CID 102077668

IUPACdiethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate
SMILESCCC/C=C1\OC(=O)c2ccc(C(=O)OCC)c(C(=O)OCC)c21
InChIInChI=1S/C18H20O6/c1-4-7-8-13-14-11(17(20)24-13)9-10-12(16(19)22-5-2)15(14)18(21)23-6-3/h8-10H,4-7H2,1-3H3/b13-8-
InChIKeyVTWOSNSEBOVBGE-JYRVWZFOSA-N
MW332.35 g/mol
LogP3.35
Rot. Bonds6

About diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate

diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate (PubChem CID 102077668) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate
PubChem CID102077668
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namediethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate
SMILESCCC/C=C1\OC(=O)c2ccc(C(=O)OCC)c(C(=O)OCC)c21
InChIInChI=1S/C18H20O6/c1-4-7-8-13-14-11(17(20)24-13)9-10-12(16(19)22-5-2)15(14)18(21)23-6-3/h8-10H,4-7H2,1-3H3/b13-8-
InChIKeyVTWOSNSEBOVBGE-JYRVWZFOSA-N
XLogP3.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate
CID 102077669
(3Z)-3-butylidene-4-hydroxy-2-benzofuran-1-one
CID 642373
azane;3-butylidene-2-benzofuran-1-one
CID 174279522
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
CID 21433203
diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate
CID 23089256
ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
CID 125464108
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
ethyl 6-methoxy-4-methyl-1,3-dioxo-2-benzofuran-5-carboxylate
CID 23241620
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
ethyl 2,6-dimethylbenzoate
CID 520807
hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate
CID 139645705

Frequently Asked Questions

What is the IUPAC name of diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate?
The IUPAC name of diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate (CID 102077668) is diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate.
What is the SMILES notation for diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate?
The canonical SMILES for diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate is CCC/C=C1\OC(=O)c2ccc(C(=O)OCC)c(C(=O)OCC)c21.
What is the InChIKey of diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate?
The InChIKey is VTWOSNSEBOVBGE-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H20O6/c1-4-7-8-13-14-11(17(20)24-13)9-10-12(16(19)22-5-2)15(14)18(21)23-6-3/h8-10H,4-7H2,1-3H3/b13-8-.
What are the key properties of diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate?
diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate has a molecular weight of 332.35 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate is sourced from PubChem (CID 102077668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).