(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide

C22H24ClNO5 — CID 43010546

IUPAC(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc(Cl)c1OC
InChIInChI=1S/C22H24ClNO5/c1-4-27-20-12-15(11-17(23)22(20)26-3)6-8-21(25)24(2)14-16-5-7-18-19(13-16)29-10-9-28-18/h5-8,11-13H,4,9-10,14H2,1-3H3/b8-6+
InChIKeyRPZYWUCAPMQJQU-SOFGYWHQSA-N
MW417.89 g/mol
LogP4.19
Rot. Bonds7

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide (PubChem CID 43010546) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
PubChem CID43010546
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc(Cl)c1OC
InChIInChI=1S/C22H24ClNO5/c1-4-27-20-12-15(11-17(23)22(20)26-3)6-8-21(25)24(2)14-16-5-7-18-19(13-16)29-10-9-28-18/h5-8,11-13H,4,9-10,14H2,1-3H3/b8-6+
InChIKeyRPZYWUCAPMQJQU-SOFGYWHQSA-N
XLogP4.19
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 30731457
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide
CID 43010545
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966362
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 18273767
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 78775883
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647636
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 39920215
(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)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 8960830
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31846823
(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6218321

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide (CID 43010546) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide is CCOc1cc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
The InChIKey is RPZYWUCAPMQJQU-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-4-27-20-12-15(11-17(23)22(20)26-3)6-8-21(25)24(2)14-16-5-7-18-19(13-16)29-10-9-28-18/h5-8,11-13H,4,9-10,14H2,1-3H3/b8-6+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide?
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide has a molecular weight of 417.89 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 43010546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).