(E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide

C23H20ClN3O3 — CID 45173442

IUPAC(E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2Cc3cc(Cl)cc(-c4cnccn4)c3O2)cc1
InChIInChI=1S/C23H20ClN3O3/c1-29-18-5-2-15(3-6-18)4-7-22(28)27-13-19-11-16-10-17(24)12-20(23(16)30-19)21-14-25-8-9-26-21/h2-10,12,14,19H,11,13H2,1H3,(H,27,28)/b7-4+
InChIKeyGNRKZALUAJHDBL-QPJJXVBHSA-N
MW421.88 g/mol
LogP3.94
Rot. Bonds6

About (E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 45173442) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is (E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID45173442
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name(E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2Cc3cc(Cl)cc(-c4cnccn4)c3O2)cc1
InChIInChI=1S/C23H20ClN3O3/c1-29-18-5-2-15(3-6-18)4-7-22(28)27-13-19-11-16-10-17(24)12-20(23(16)30-19)21-14-25-8-9-26-21/h2-10,12,14,19H,11,13H2,1H3,(H,27,28)/b7-4+
InChIKeyGNRKZALUAJHDBL-QPJJXVBHSA-N
XLogP3.94
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.94
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)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 42246124
(E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 42246262
N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 74843567
(E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 45179550
(E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 42368240
5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 42397800
N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 74496936
N-[[(2S)-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42430877
2-(2,5-difluorophenyl)-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45230284
3-(3,4-dimethoxyphenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 74792007
(E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 26275004
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 45173442) is (E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCC2Cc3cc(Cl)cc(-c4cnccn4)c3O2)cc1.
What is the InChIKey of (E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is GNRKZALUAJHDBL-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-29-18-5-2-15(3-6-18)4-7-22(28)27-13-19-11-16-10-17(24)12-20(23(16)30-19)21-14-25-8-9-26-21/h2-10,12,14,19H,11,13H2,1H3,(H,27,28)/b7-4+.
What are the key properties of (E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 421.88 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 45173442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).