(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C19H15ClN2O4 — CID 9211089

IUPAC(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C19H15ClN2O4/c1-24-15-4-2-14(3-5-15)22-19(23)13(11-21)8-12-9-16(20)18-17(10-12)25-6-7-26-18/h2-5,8-10H,6-7H2,1H3,(H,22,23)/b13-8+
InChIKeyWBZFDNAOBXEWQX-MDWZMJQESA-N
MW370.79 g/mol
LogP3.67
Rot. Bonds4

About (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 9211089) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID9211089
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C19H15ClN2O4/c1-24-15-4-2-14(3-5-15)22-19(23)13(11-21)8-12-9-16(20)18-17(10-12)25-6-7-26-18/h2-5,8-10H,6-7H2,1H3,(H,22,23)/b13-8+
InChIKeyWBZFDNAOBXEWQX-MDWZMJQESA-N
XLogP3.67
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 78810337
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 27686319
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
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 9186304
(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 112979287
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 9211167
(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 78810334
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 9211089) is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is WBZFDNAOBXEWQX-MDWZMJQESA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-24-15-4-2-14(3-5-15)22-19(23)13(11-21)8-12-9-16(20)18-17(10-12)25-6-7-26-18/h2-5,8-10H,6-7H2,1H3,(H,22,23)/b13-8+.
What are the key properties of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 370.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9211089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).