ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate

C19H16O4 — CID 15415722

IUPACethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate
SMILESCCOC(=O)c1ccccc1/C(O)=C1/Cc2ccccc2C1=O
InChIInChI=1S/C19H16O4/c1-2-23-19(22)15-10-6-5-9-14(15)18(21)16-11-12-7-3-4-8-13(12)17(16)20/h3-10,21H,2,11H2,1H3/b18-16+
InChIKeyXYQFHXYWTHAGMJ-FBMGVBCBSA-N
MW308.33 g/mol
LogP3.57
Rot. Bonds3

About ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate

ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate (PubChem CID 15415722) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate
PubChem CID15415722
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Nameethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate
SMILESCCOC(=O)c1ccccc1/C(O)=C1/Cc2ccccc2C1=O
InChIInChI=1S/C19H16O4/c1-2-23-19(22)15-10-6-5-9-14(15)18(21)16-11-12-7-3-4-8-13(12)17(16)20/h3-10,21H,2,11H2,1H3/b18-16+
InChIKeyXYQFHXYWTHAGMJ-FBMGVBCBSA-N
XLogP3.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
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ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 1,4-dihydroindeno[1,2-b]pyrrole-3-carboxylate
CID 69442216
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid
CID 70257959
butylphosphane;diethyl benzene-1,2-dicarboxylate
CID 160516676
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
carbonic acid;ethyl 2-propylbenzoate
CID 174721035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate?
The IUPAC name of ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate (CID 15415722) is ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate.
What is the SMILES notation for ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate?
The canonical SMILES for ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate is CCOC(=O)c1ccccc1/C(O)=C1/Cc2ccccc2C1=O.
What is the InChIKey of ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate?
The InChIKey is XYQFHXYWTHAGMJ-FBMGVBCBSA-N. The full InChI is InChI=1S/C19H16O4/c1-2-23-19(22)15-10-6-5-9-14(15)18(21)16-11-12-7-3-4-8-13(12)17(16)20/h3-10,21H,2,11H2,1H3/b18-16+.
What are the key properties of ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate?
ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate has a molecular weight of 308.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate is sourced from PubChem (CID 15415722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).