(E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C19H15Cl4NO5 — CID 2319123

IUPAC(E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@]2(C(Cl)(Cl)Cl)Oc3ccc(Cl)cc3O2)cc1OC
InChIInChI=1S/C19H15Cl4NO5/c1-26-13-6-3-11(9-15(13)27-2)4-8-17(25)24-19(18(21,22)23)28-14-7-5-12(20)10-16(14)29-19/h3-10H,1-2H3,(H,24,25)/b8-4+/t19-/m0/s1
InChIKeyRMRDZXJANFYVPM-AMGQUURNSA-N
MW479.14 g/mol
LogP4.98
Rot. Bonds5

About (E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 2319123) has the molecular formula C19H15Cl4NO5 and a molecular weight of 479.14 g/mol. Its IUPAC name is (E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID2319123
Molecular FormulaC19H15Cl4NO5
Molecular Weight479.14 g/mol
Exact Mass476.97
IUPAC Name(E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@]2(C(Cl)(Cl)Cl)Oc3ccc(Cl)cc3O2)cc1OC
InChIInChI=1S/C19H15Cl4NO5/c1-26-13-6-3-11(9-15(13)27-2)4-8-17(25)24-19(18(21,22)23)28-14-7-5-12(20)10-16(14)29-19/h3-10H,1-2H3,(H,24,25)/b8-4+/t19-/m0/s1
InChIKeyRMRDZXJANFYVPM-AMGQUURNSA-N
XLogP4.98
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.14
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 2319123) is (E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@]2(C(Cl)(Cl)Cl)Oc3ccc(Cl)cc3O2)cc1OC.
What is the InChIKey of (E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is RMRDZXJANFYVPM-AMGQUURNSA-N. The full InChI is InChI=1S/C19H15Cl4NO5/c1-26-13-6-3-11(9-15(13)27-2)4-8-17(25)24-19(18(21,22)23)28-14-7-5-12(20)10-16(14)29-19/h3-10H,1-2H3,(H,24,25)/b8-4+/t19-/m0/s1.
What are the key properties of (E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 479.14 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2319123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).