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

C22H24ClNO6 — CID 39756962

IUPAC(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)c(OC)c1OC
InChIInChI=1S/C22H24ClNO6/c1-24(13-15-6-7-17(26-2)22(28-4)20(15)27-3)19(25)8-5-14-11-16(23)21-18(12-14)29-9-10-30-21/h5-8,11-12H,9-10,13H2,1-4H3/b8-5+
InChIKeyGHHIVWJPKYFDAH-VMPITWQZSA-N
MW433.89 g/mol
LogP3.81
Rot. Bonds7

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

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 39756962) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide
PubChem CID39756962
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)c(OC)c1OC
InChIInChI=1S/C22H24ClNO6/c1-24(13-15-6-7-17(26-2)22(28-4)20(15)27-3)19(25)8-5-14-11-16(23)21-18(12-14)29-9-10-30-21/h5-8,11-12H,9-10,13H2,1-4H3/b8-5+
InChIKeyGHHIVWJPKYFDAH-VMPITWQZSA-N
XLogP3.81
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide
CID 31970661
(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
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9428640
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43010546
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dipropylprop-2-enamide
CID 76885865
(E)-N-[(2-bromophenyl)methyl]-3-(3-chloro-4,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 34866601
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047226
(E)-N-[(2,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9417727
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide
CID 17428125
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 30731457

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (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) is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide is COc1ccc(CN(C)C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)c(OC)c1OC.
What is the InChIKey of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is GHHIVWJPKYFDAH-VMPITWQZSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-24(13-15-6-7-17(26-2)22(28-4)20(15)27-3)19(25)8-5-14-11-16(23)21-18(12-14)29-9-10-30-21/h5-8,11-12H,9-10,13H2,1-4H3/b8-5+.
What are the key properties of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 433.89 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 39756962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).