ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate

C33H35NO9 — CID 158569152

IUPACethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate
SMILESCCOC(=O)/C(=C\Cc1ccccn1)c1ccccc1C1OCCO1.CCOC(=O)C(=O)c1ccccc1C1OCCO1
InChIInChI=1S/C20H21NO4.C13H14O5/c1-2-23-19(22)17(11-10-15-7-5-6-12-21-15)16-8-3-4-9-18(16)20-24-13-14-25-20;1-2-16-12(15)11(14)9-5-3-4-6-10(9)13-17-7-8-18-13/h3-9,11-12,20H,2,10,13-14H2,1H3;3-6,13H,2,7-8H2,1H3/b17-11-;
InChIKeyHRWDEWMTQVYHJI-CULRIWENSA-N
MW589.64 g/mol
LogP4.79
Rot. Bonds10

About ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate

ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate (PubChem CID 158569152) has the molecular formula C33H35NO9 and a molecular weight of 589.64 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate
PubChem CID158569152
Molecular FormulaC33H35NO9
Molecular Weight589.64 g/mol
Exact Mass589.23
IUPAC Nameethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate
SMILESCCOC(=O)/C(=C\Cc1ccccn1)c1ccccc1C1OCCO1.CCOC(=O)C(=O)c1ccccc1C1OCCO1
InChIInChI=1S/C20H21NO4.C13H14O5/c1-2-23-19(22)17(11-10-15-7-5-6-12-21-15)16-8-3-4-9-18(16)20-24-13-14-25-20;1-2-16-12(15)11(14)9-5-3-4-6-10(9)13-17-7-8-18-13/h3-9,11-12,20H,2,10,13-14H2,1H3;3-6,13H,2,7-8H2,1H3/b17-11-;
InChIKeyHRWDEWMTQVYHJI-CULRIWENSA-N
XLogP4.79
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[2-(1,3-dioxolan-2-yl)phenyl]-2-methoxyiminoacetate
CID 10779037
ethyl (E)-2-(2-chlorophenyl)-4-phenylbut-2-enoate
CID 177411862
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 2-(2-aminophenyl)but-2-enoate
CID 165178823
ethyl 2-[2-(1,3-dioxan-2-yl)phenoxy]acetate
CID 137346136
ethyl N-cyclopropyl-N-(pyridin-2-ylmethyl)carbamate
CID 60665020
ethyl (2R)-2-amino-3-pyridin-2-ylpropanoate
CID 57496737
ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate
CID 117489508
ethyl 3-oxo-2-(1-pyridin-2-ylpropan-2-yl)-1H-isoindole-1-carboxylate
CID 70940285
ethyl 2-(3-methyl-2-pyridinyl)-2-oxoacetate
CID 53419388
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate?
The IUPAC name of ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate (CID 158569152) is ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate.
What is the SMILES notation for ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate?
The canonical SMILES for ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate is CCOC(=O)/C(=C\Cc1ccccn1)c1ccccc1C1OCCO1.CCOC(=O)C(=O)c1ccccc1C1OCCO1.
What is the InChIKey of ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate?
The InChIKey is HRWDEWMTQVYHJI-CULRIWENSA-N. The full InChI is InChI=1S/C20H21NO4.C13H14O5/c1-2-23-19(22)17(11-10-15-7-5-6-12-21-15)16-8-3-4-9-18(16)20-24-13-14-25-20;1-2-16-12(15)11(14)9-5-3-4-6-10(9)13-17-7-8-18-13/h3-9,11-12,20H,2,10,13-14H2,1H3;3-6,13H,2,7-8H2,1H3/b17-11-;.
What are the key properties of ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate?
ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate has a molecular weight of 589.64 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-dioxolan-2-yl)phenyl]-2-oxoacetate;ethyl (Z)-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-pyridin-2-ylbut-2-enoate is sourced from PubChem (CID 158569152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).