(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide

C22H22Cl2N2O4 — CID 35746608

IUPAC(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C22H22Cl2N2O4/c1-28-9-3-8-26-22(27)17(13-25)10-15-4-7-20(21(11-15)29-2)30-14-16-5-6-18(23)12-19(16)24/h4-7,10-12H,3,8-9,14H2,1-2H3,(H,26,27)/b17-10+
InChIKeyNIWRKZWYZDHZDY-LICLKQGHSA-N
MW449.33 g/mol
LogP4.64
Rot. Bonds10

About (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide

(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 35746608) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
PubChem CID35746608
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Name(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1
InChIInChI=1S/C22H22Cl2N2O4/c1-28-9-3-8-26-22(27)17(13-25)10-15-4-7-20(21(11-15)29-2)30-14-16-5-6-18(23)12-19(16)24/h4-7,10-12H,3,8-9,14H2,1-2H3,(H,26,27)/b17-10+
InChIKeyNIWRKZWYZDHZDY-LICLKQGHSA-N
XLogP4.64
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 44807233
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 3838575
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 44808213
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 2688829
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 3140796
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126244952
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1274774
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-chlorophenoxy)acetate
CID 19179853

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide (CID 35746608) is (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1.
What is the InChIKey of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is NIWRKZWYZDHZDY-LICLKQGHSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-28-9-3-8-26-22(27)17(13-25)10-15-4-7-20(21(11-15)29-2)30-14-16-5-6-18(23)12-19(16)24/h4-7,10-12H,3,8-9,14H2,1-2H3,(H,26,27)/b17-10+.
What are the key properties of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide?
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 449.33 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 35746608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).