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

C21H19ClN2O4 — CID 27686319

IUPAC(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H19ClN2O4/c1-2-26-17-6-4-16(5-7-17)24-21(25)15(13-23)10-14-11-18(22)20-19(12-14)27-8-3-9-28-20/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25)/b15-10+
InChIKeyIJECCDNVWABAGE-XNTDXEJSSA-N
MW398.85 g/mol
LogP4.45
Rot. Bonds5

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

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 27686319) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID27686319
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H19ClN2O4/c1-2-26-17-6-4-16(5-7-17)24-21(25)15(13-23)10-14-11-18(22)20-19(12-14)27-8-3-9-28-20/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25)/b15-10+
InChIKeyIJECCDNVWABAGE-XNTDXEJSSA-N
XLogP4.45
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.45
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-(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-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
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 78810334
(Z)-3-(3-chlorophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 124647545
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate
CID 9353089
2-[2-bromo-6-chloro-4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1269206
(E)-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126048382
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 27686319) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is IJECCDNVWABAGE-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-2-26-17-6-4-16(5-7-17)24-21(25)15(13-23)10-14-11-18(22)20-19(12-14)27-8-3-9-28-20/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25)/b15-10+.
What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 398.85 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 27686319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).