4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid

C20H13NO5 — CID 4675600

IUPAC4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
SMILESO=C(O)C(=O)C(=Cc1ccc2c(c1)OCO2)c1ccc2ccccc2n1
InChIInChI=1S/C20H13NO5/c22-19(20(23)24)14(9-12-5-8-17-18(10-12)26-11-25-17)16-7-6-13-3-1-2-4-15(13)21-16/h1-10H,11H2,(H,23,24)
InChIKeyJEBDVZWHWREEDI-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.16
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid

4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid (PubChem CID 4675600) has the molecular formula C20H13NO5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
PubChem CID4675600
Molecular FormulaC20H13NO5
Molecular Weight347.33 g/mol
Exact Mass347.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
SMILESO=C(O)C(=O)C(=Cc1ccc2c(c1)OCO2)c1ccc2ccccc2n1
InChIInChI=1S/C20H13NO5/c22-19(20(23)24)14(9-12-5-8-17-18(10-12)26-11-25-17)16-7-6-13-3-1-2-4-15(13)21-16/h1-10H,11H2,(H,23,24)
InChIKeyJEBDVZWHWREEDI-UHFFFAOYSA-N
XLogP3.16
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid
CID 4556273
(E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one
CID 59113332
3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2926638
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950751
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylquinoline-2-carboxamide
CID 18190249
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]quinoline-2-carboxamide
CID 47873825
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
CID 4258209

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid (CID 4675600) is 4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid is O=C(O)C(=O)C(=Cc1ccc2c(c1)OCO2)c1ccc2ccccc2n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid?
The InChIKey is JEBDVZWHWREEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5/c22-19(20(23)24)14(9-12-5-8-17-18(10-12)26-11-25-17)16-7-6-13-3-1-2-4-15(13)21-16/h1-10H,11H2,(H,23,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid?
4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid has a molecular weight of 347.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid is sourced from PubChem (CID 4675600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).