(E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide

C23H19ClN2O4 — CID 90196056

IUPAC(E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)o1
InChIInChI=1S/C23H19ClN2O4/c1-14(27)20-5-6-21(30-20)16-9-17-10-18(29-23(17)19(24)11-16)13-26-22(28)7-4-15-3-2-8-25-12-15/h2-9,11-12,18H,10,13H2,1H3,(H,26,28)/b7-4+
InChIKeyGAFHXLMUTZGXMN-QPJJXVBHSA-N
MW422.87 g/mol
LogP4.33
Rot. Bonds6

About (E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 90196056) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is (E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID90196056
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name(E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)o1
InChIInChI=1S/C23H19ClN2O4/c1-14(27)20-5-6-21(30-20)16-9-17-10-18(29-23(17)19(24)11-16)13-26-22(28)7-4-15-3-2-8-25-12-15/h2-9,11-12,18H,10,13H2,1H3,(H,26,28)/b7-4+
InChIKeyGAFHXLMUTZGXMN-QPJJXVBHSA-N
XLogP4.33
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Related Compounds

5-((2-Chlorophenoxy)methyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 717071
5-ethyl-3-methyl-N-(4-pyridinylmethyl)-1-benzofuran-2-carboxamide
CID 852715
2-((8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)-N-(pyridin-3-ylmethyl)propanamide
CID 4904302
(7-Chloro-3,5-dimethylbenzofuran-2-YL)(4-(pyridin-4-YL)piperazin-1-YL)methanone
CID 24793222
N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethoxybenzamide
CID 45166260
3-chloro-N-(furan-2-ylmethyl)-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
CID 45488466
7-chloro-3-methyl-N-[1-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 16281662
7-chloro-3-methyl-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 16324973
2-((8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)-N-(pyridin-4-ylmethyl)propanamide
CID 4908212
7-chloro-N,3,5-trimethyl-N-[1-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide
CID 24790533
3-methyl-N-(2-oxolanylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-2-benzofurancarboxamide
CID 24817051
3,5-dimethyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide
CID 24818957

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (CID 90196056) is (E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)o1.
What is the InChIKey of (E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is GAFHXLMUTZGXMN-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-14(27)20-5-6-21(30-20)16-9-17-10-18(29-23(17)19(24)11-16)13-26-22(28)7-4-15-3-2-8-25-12-15/h2-9,11-12,18H,10,13H2,1H3,(H,26,28)/b7-4+.
What are the key properties of (E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 422.87 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 90196056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).