3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C20H17ClN2O4 — CID 78810337

IUPAC3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H17ClN2O4/c1-25-16-5-3-15(4-6-16)23-20(24)14(12-22)9-13-10-17(21)19-18(11-13)26-7-2-8-27-19/h3-6,9-11H,2,7-8H2,1H3,(H,23,24)
InChIKeyMCFPIRZALHDIDZ-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.06
Rot. Bonds4

About 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 78810337) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID78810337
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H17ClN2O4/c1-25-16-5-3-15(4-6-16)23-20(24)14(12-22)9-13-10-17(21)19-18(11-13)26-7-2-8-27-19/h3-6,9-11H,2,7-8H2,1H3,(H,23,24)
InChIKeyMCFPIRZALHDIDZ-UHFFFAOYSA-N
XLogP4.06
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.06
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

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 9211089
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 27686319
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 9353125
4-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 9341514
(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 78810334
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate
CID 9353089
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 9211167
(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-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9353188
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 78810337) is 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)C(C#N)=Cc2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is MCFPIRZALHDIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-25-16-5-3-15(4-6-16)23-20(24)14(12-22)9-13-10-17(21)19-18(11-13)26-7-2-8-27-19/h3-6,9-11H,2,7-8H2,1H3,(H,23,24).
What are the key properties of 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 384.82 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 78810337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).