(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide

C20H16N2O4 — CID 60575422

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c2cccnc12
InChIInChI=1S/C20H16N2O4/c1-24-17-8-6-15(14-3-2-10-21-20(14)17)22-19(23)9-5-13-4-7-16-18(11-13)26-12-25-16/h2-11H,12H2,1H3,(H,22,23)/b9-5+
InChIKeyYVROOTNIEIOHSF-WEVVVXLNSA-N
MW348.36 g/mol
LogP3.62
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide (PubChem CID 60575422) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide
PubChem CID60575422
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c2cccnc12
InChIInChI=1S/C20H16N2O4/c1-24-17-8-6-15(14-3-2-10-21-20(14)17)22-19(23)9-5-13-4-7-16-18(11-13)26-12-25-16/h2-11H,12H2,1H3,(H,22,23)/b9-5+
InChIKeyYVROOTNIEIOHSF-WEVVVXLNSA-N
XLogP3.62
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(8-ethoxyquinolin-5-yl)prop-2-enamide
CID 39834698
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 4263710
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 7921757
(E)-3-(4-methoxyphenyl)-N-(8-propoxyquinolin-5-yl)prop-2-enamide
CID 39834689
(Z)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43994641
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 2915321
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
CID 2469632
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
methyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-2-methylbenzoate
CID 40616237

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide (CID 60575422) is (E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c2cccnc12.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide?
The InChIKey is YVROOTNIEIOHSF-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-24-17-8-6-15(14-3-2-10-21-20(14)17)22-19(23)9-5-13-4-7-16-18(11-13)26-12-25-16/h2-11H,12H2,1H3,(H,22,23)/b9-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide has a molecular weight of 348.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide is sourced from PubChem (CID 60575422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).