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

C25H23ClN2O4 — CID 45179550

IUPAC(E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
SMILESCOc1ccc(OC)c(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccncc2)O3)c1
InChIInChI=1S/C25H23ClN2O4/c1-30-19-4-5-23(31-2)21(14-19)17-11-18-12-20(32-25(18)22(26)13-17)15-28-24(29)6-3-16-7-9-27-10-8-16/h3-11,13-14,20H,12,15H2,1-2H3,(H,28,29)/b6-3+
InChIKeyKZIBWXVUJFODQL-ZZXKWVIFSA-N
MW450.92 g/mol
LogP4.55
Rot. Bonds7

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

(E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide (PubChem CID 45179550) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is (E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
PubChem CID45179550
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name(E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
SMILESCOc1ccc(OC)c(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccncc2)O3)c1
InChIInChI=1S/C25H23ClN2O4/c1-30-19-4-5-23(31-2)21(14-19)17-11-18-12-20(32-25(18)22(26)13-17)15-28-24(29)6-3-16-7-9-27-10-8-16/h3-11,13-14,20H,12,15H2,1-2H3,(H,28,29)/b6-3+
InChIKeyKZIBWXVUJFODQL-ZZXKWVIFSA-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'}

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Related Compounds

N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 26345422
2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26350428
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 45221099
(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-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 26346602
N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 26346604
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 45210934
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 45209844
(3R)-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-3-carboxamide
CID 26348603
(3R)-N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-3-carboxamide
CID 42326405
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 45236483
(E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 45173442

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide (CID 45179550) is (E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide is COc1ccc(OC)c(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccncc2)O3)c1.
What is the InChIKey of (E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide?
The InChIKey is KZIBWXVUJFODQL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-30-19-4-5-23(31-2)21(14-19)17-11-18-12-20(32-25(18)22(26)13-17)15-28-24(29)6-3-16-7-9-27-10-8-16/h3-11,13-14,20H,12,15H2,1-2H3,(H,28,29)/b6-3+.
What are the key properties of (E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide?
(E)-N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-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-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 45179550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).