ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate

C19H16O5 — CID 6172846

IUPACethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C19H16O5/c1-2-22-19(21)15(18(20)14-6-4-3-5-7-14)10-13-8-9-16-17(11-13)24-12-23-16/h3-11H,2,12H2,1H3/b15-10-
InChIKeyKJNXYOIXYJZAHZ-GDNBJRDFSA-N
MW324.33 g/mol
LogP3.24
Rot. Bonds5

About ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate

ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate (PubChem CID 6172846) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
PubChem CID6172846
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Nameethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C19H16O5/c1-2-22-19(21)15(18(20)14-6-4-3-5-7-14)10-13-8-9-16-17(11-13)24-12-23-16/h3-11H,2,12H2,1H3/b15-10-
InChIKeyKJNXYOIXYJZAHZ-GDNBJRDFSA-N
XLogP3.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 86602399
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 101412271
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102471158
ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
CID 175585410

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate (CID 6172846) is ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate is CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)C(=O)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate?
The InChIKey is KJNXYOIXYJZAHZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16O5/c1-2-22-19(21)15(18(20)14-6-4-3-5-7-14)10-13-8-9-16-17(11-13)24-12-23-16/h3-11H,2,12H2,1H3/b15-10-.
What are the key properties of ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate?
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate has a molecular weight of 324.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate is sourced from PubChem (CID 6172846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).