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

C25H23ClN2O4 — CID 42246262

IUPAC(E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC[C@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc1OC
InChIInChI=1S/C25H23ClN2O4/c1-30-22-5-3-16(11-23(22)31-2)4-6-24(29)28-15-20-13-18-12-19(26)14-21(25(18)32-20)17-7-9-27-10-8-17/h3-12,14,20H,13,15H2,1-2H3,(H,28,29)/b6-4+/t20-/m1/s1
InChIKeyRUWAJRPZACAKLY-PEAOBZDDSA-N
MW450.92 g/mol
LogP4.55
Rot. Bonds7

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

(E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 42246262) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is (E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID42246262
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name(E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC[C@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc1OC
InChIInChI=1S/C25H23ClN2O4/c1-30-22-5-3-16(11-23(22)31-2)4-6-24(29)28-15-20-13-18-12-19(26)14-21(25(18)32-20)17-7-9-27-10-8-17/h3-12,14,20H,13,15H2,1-2H3,(H,28,29)/b6-4+/t20-/m1/s1
InChIKeyRUWAJRPZACAKLY-PEAOBZDDSA-N
XLogP4.55
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 42407990
(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-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 45173442
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
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 125158691
3-(3-fluorophenyl)-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 74780992
N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,4-difluorobenzamide
CID 42164441
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 42433037
(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
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(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
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (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) is (E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC[C@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc1OC.
What is the InChIKey of (E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is RUWAJRPZACAKLY-PEAOBZDDSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-30-22-5-3-16(11-23(22)31-2)4-6-24(29)28-15-20-13-18-12-19(26)14-21(25(18)32-20)17-7-9-27-10-8-17/h3-12,14,20H,13,15H2,1-2H3,(H,28,29)/b6-4+/t20-/m1/s1.
What are the key properties of (E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 450.92 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 42246262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).