2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate

C25H19NO7 — CID 162207629

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)C(=O)C(c1nc3ccccc3cc1O)C2=O
InChIInChI=1S/C25H19NO7/c1-13(2)24(30)32-9-10-33-25(31)15-7-8-16-17(11-15)23(29)20(22(16)28)21-19(27)12-14-5-3-4-6-18(14)26-21/h3-8,11-12,20,27H,1,9-10H2,2H3
InChIKeyOQOWICFUPVTJGW-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.38
Rot. Bonds6

About 2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate

2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate (PubChem CID 162207629) has the molecular formula C25H19NO7 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate
PubChem CID162207629
Molecular FormulaC25H19NO7
Molecular Weight445.43 g/mol
Exact Mass445.12
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)C(=O)C(c1nc3ccccc3cc1O)C2=O
InChIInChI=1S/C25H19NO7/c1-13(2)24(30)32-9-10-33-25(31)15-7-8-16-17(11-15)23(29)20(22(16)28)21-19(27)12-14-5-3-4-6-18(14)26-21/h3-8,11-12,20,27H,1,9-10H2,2H3
InChIKeyOQOWICFUPVTJGW-UHFFFAOYSA-N
XLogP3.38
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[butyl-[2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carbonyl]amino]ethyl 2-methylprop-2-enoate
CID 162207632
2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-phenylbenzoate
CID 139527339
4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525
3-(2-methylprop-2-enoyloxy)propyl 3-hydroxybenzoate
CID 118331656
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 3-hydroxybenzoate
CID 118331658
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate
CID 11267383
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 152987578

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate (CID 162207629) is 2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate is C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)C(=O)C(c1nc3ccccc3cc1O)C2=O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate?
The InChIKey is OQOWICFUPVTJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO7/c1-13(2)24(30)32-9-10-33-25(31)15-7-8-16-17(11-15)23(29)20(22(16)28)21-19(27)12-14-5-3-4-6-18(14)26-21/h3-8,11-12,20,27H,1,9-10H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate?
2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate has a molecular weight of 445.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate is sourced from PubChem (CID 162207629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).