(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C18H14Cl2N2O5 — CID 9269419

IUPAC(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N2O5/c19-13-3-1-11(14(20)8-13)5-6-21-18(23)4-2-12-7-16-17(27-10-26-16)9-15(12)22(24)25/h1-4,7-9H,5-6,10H2,(H,21,23)/b4-2+
InChIKeyVWZYQBXZJXBUAM-DUXPYHPUSA-N
MW409.23 g/mol
LogP4.00
Rot. Bonds6

About (E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 9269419) has the molecular formula C18H14Cl2N2O5 and a molecular weight of 409.23 g/mol. Its IUPAC name is (E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID9269419
Molecular FormulaC18H14Cl2N2O5
Molecular Weight409.23 g/mol
Exact Mass408.03
IUPAC Name(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2N2O5/c19-13-3-1-11(14(20)8-13)5-6-21-18(23)4-2-12-7-16-17(27-10-26-16)9-15(12)22(24)25/h1-4,7-9H,5-6,10H2,(H,21,23)/b4-2+
InChIKeyVWZYQBXZJXBUAM-DUXPYHPUSA-N
XLogP4.00
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9209740
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 9206851
(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9034422
(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9207805
(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9471813
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
3-(1,3-benzodioxol-5-yl)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 2914040
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483449
1-(1,3-benzodioxol-5-yl)-3-[2-(2,4-dichlorophenyl)ethyl]urea
CID 110372008

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 9269419) is (E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is VWZYQBXZJXBUAM-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5/c19-13-3-1-11(14(20)8-13)5-6-21-18(23)4-2-12-7-16-17(27-10-26-16)9-15(12)22(24)25/h1-4,7-9H,5-6,10H2,(H,21,23)/b4-2+.
What are the key properties of (E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 409.23 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 9269419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).