ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate

C19H17NO5 — CID 175585410

IUPACethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccccc1)=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c1-2-23-19(22)15(11-20-14-6-4-3-5-7-14)18(21)13-8-9-16-17(10-13)25-12-24-16/h3-11,21H,2,12H2,1H3/b18-15?,20-11+
InChIKeyWHKWQEFCUFWWFJ-YWXOYTOXSA-N
MW339.35 g/mol
LogP3.65
Rot. Bonds5

About ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate

ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate (PubChem CID 175585410) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
PubChem CID175585410
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Nameethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccccc1)=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c1-2-23-19(22)15(11-20-14-6-4-3-5-7-14)18(21)13-8-9-16-17(10-13)25-12-24-16/h3-11,21H,2,12H2,1H3/b18-15?,20-11+
InChIKeyWHKWQEFCUFWWFJ-YWXOYTOXSA-N
XLogP3.65
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl (E)-3-(3-bromophenyl)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]prop-2-enoate
CID 171853934
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
ethyl (E)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2-methylphenyl)prop-2-enoate
CID 135452404
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
CID 135439877
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7361437
ethyl (Z)-3-(2-chlorophenyl)-3-hydroxy-2-[(4-propan-2-ylphenyl)iminomethyl]prop-2-enoate
CID 135611085
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate?
The IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate (CID 175585410) is ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate is CCOC(=O)C(/C=N/c1ccccc1)=C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate?
The InChIKey is WHKWQEFCUFWWFJ-YWXOYTOXSA-N. The full InChI is InChI=1S/C19H17NO5/c1-2-23-19(22)15(11-20-14-6-4-3-5-7-14)18(21)13-8-9-16-17(10-13)25-12-24-16/h3-11,21H,2,12H2,1H3/b18-15?,20-11+.
What are the key properties of ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate?
ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate has a molecular weight of 339.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate is sourced from PubChem (CID 175585410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).