(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

C20H17ClN2O3 — CID 9187370

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCO3)c(C)c1
InChIInChI=1S/C20H17ClN2O3/c1-11-4-12(2)18(13(3)5-11)23-20(24)15(9-22)6-14-7-16(21)19-17(8-14)25-10-26-19/h4-8H,10H2,1-3H3,(H,23,24)/b15-6+
InChIKeyMLHURTXECMUORD-GIDUJCDVSA-N
MW368.82 g/mol
LogP4.54
Rot. Bonds3

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 9187370) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID9187370
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCO3)c(C)c1
InChIInChI=1S/C20H17ClN2O3/c1-11-4-12(2)18(13(3)5-11)23-20(24)15(9-22)6-14-7-16(21)19-17(8-14)25-10-26-19/h4-8H,10H2,1-3H3,(H,23,24)/b15-6+
InChIKeyMLHURTXECMUORD-GIDUJCDVSA-N
XLogP4.54
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9211056
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 9211167
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 60593610
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 43025648
(E)-3-(2-chlorophenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7967386
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 9211089
4-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 9341514
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 9353125
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 9186304
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 78810337
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7788318
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile
CID 9341456

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 9187370) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCO3)c(C)c1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is MLHURTXECMUORD-GIDUJCDVSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-11-4-12(2)18(13(3)5-11)23-20(24)15(9-22)6-14-7-16(21)19-17(8-14)25-10-26-19/h4-8H,10H2,1-3H3,(H,23,24)/b15-6+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 368.82 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 9187370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).