(E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide

C20H20FNO4 — CID 31970661

IUPAC(E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)Cc2ccccc2F)cc2c1OCCO2
InChIInChI=1S/C20H20FNO4/c1-22(13-15-5-3-4-6-16(15)21)19(23)8-7-14-11-17(24-2)20-18(12-14)25-9-10-26-20/h3-8,11-12H,9-10,13H2,1-2H3/b8-7+
InChIKeyWUJYQJNIUNQDQA-BQYQJAHWSA-N
MW357.38 g/mol
LogP3.28
Rot. Bonds5

About (E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide

(E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide (PubChem CID 31970661) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is (E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide
PubChem CID31970661
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name(E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)Cc2ccccc2F)cc2c1OCCO2
InChIInChI=1S/C20H20FNO4/c1-22(13-15-5-3-4-6-16(15)21)19(23)8-7-14-11-17(24-2)20-18(12-14)25-9-10-26-20/h3-8,11-12H,9-10,13H2,1-2H3/b8-7+
InChIKeyWUJYQJNIUNQDQA-BQYQJAHWSA-N
XLogP3.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 43044478
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide
CID 39756962
(E)-N-[(2-fluorophenyl)methyl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-methylprop-2-enamide
CID 9372821
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
N-(2,3-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 76871539
(E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531253
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675067
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 8891200
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 38724277
(5-chloro-2-methoxyphenyl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8992572
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide (CID 31970661) is (E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide is COc1cc(/C=C/C(=O)N(C)Cc2ccccc2F)cc2c1OCCO2.
What is the InChIKey of (E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide?
The InChIKey is WUJYQJNIUNQDQA-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-22(13-15-5-3-4-6-16(15)21)19(23)8-7-14-11-17(24-2)20-18(12-14)25-9-10-26-20/h3-8,11-12H,9-10,13H2,1-2H3/b8-7+.
What are the key properties of (E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide?
(E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide has a molecular weight of 357.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 31970661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).