(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide

C20H22ClNO5 — CID 46590061

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C20H22ClNO5/c1-24-15-7-6-14(17(11-15)25-2)12-22-19(23)8-5-13-9-16(21)20(27-4)18(10-13)26-3/h5-11H,12H2,1-4H3,(H,22,23)/b8-5+
InChIKeyXYCCYZPDPVTPJS-VMPITWQZSA-N
MW391.85 g/mol
LogP3.70
Rot. Bonds8

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 46590061) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
PubChem CID46590061
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C20H22ClNO5/c1-24-15-7-6-14(17(11-15)25-2)12-22-19(23)8-5-13-9-16(21)20(27-4)18(10-13)26-3/h5-11H,12H2,1-4H3,(H,22,23)/b8-5+
InChIKeyXYCCYZPDPVTPJS-VMPITWQZSA-N
XLogP3.70
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.70
H-Bond Donors ≤ 51
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-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9477731
(E)-3-[4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethoxy]phenyl]-N-hydroxyprop-2-enamide
CID 24988768
3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(diethylamino)ethyl]prop-2-enamide
CID 78774034
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 26241433
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482996
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9079335
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 55962088
N-[2-[3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoylamino]ethyl]-4-methoxybenzamide
CID 55878943
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(3-ethoxyphenyl)methyl]prop-2-enamide
CID 98812251

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide (CID 46590061) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is XYCCYZPDPVTPJS-VMPITWQZSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-24-15-7-6-14(17(11-15)25-2)12-22-19(23)8-5-13-9-16(21)20(27-4)18(10-13)26-3/h5-11H,12H2,1-4H3,(H,22,23)/b8-5+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 391.85 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 46590061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).