(E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide

C21H18ClNO4 — CID 33319012

IUPAC(E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc2ccccc2o1)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C21H18ClNO4/c22-17-10-14(11-19-21(17)26-9-3-8-25-19)13-23-20(24)7-6-16-12-15-4-1-2-5-18(15)27-16/h1-2,4-7,10-12H,3,8-9,13H2,(H,23,24)/b7-6+
InChIKeySTAQEKYWYMTUKH-VOTSOKGWSA-N
MW383.83 g/mol
LogP4.58
Rot. Bonds4

About (E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide

(E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide (PubChem CID 33319012) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide
PubChem CID33319012
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name(E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc2ccccc2o1)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C21H18ClNO4/c22-17-10-14(11-19-21(17)26-9-3-8-25-19)13-23-20(24)7-6-16-12-15-4-1-2-5-18(15)27-16/h1-2,4-7,10-12H,3,8-9,13H2,(H,23,24)/b7-6+
InChIKeySTAQEKYWYMTUKH-VOTSOKGWSA-N
XLogP4.58
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 30203169
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
CID 9291386
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide
CID 26034550
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24614431
(E)-N-benzyl-3-(6-methyl-1-benzofuran-2-yl)prop-2-enamide
CID 51370904
(3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9048933
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea
CID 17476609
(E)-3-(1-benzofuran-2-yl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]prop-2-enamide
CID 78890942
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 31557122
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1H-indole-3-carboxamide
CID 9399062

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide (CID 33319012) is (E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide is O=C(/C=C/c1cc2ccccc2o1)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide?
The InChIKey is STAQEKYWYMTUKH-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H18ClNO4/c22-17-10-14(11-19-21(17)26-9-3-8-25-19)13-23-20(24)7-6-16-12-15-4-1-2-5-18(15)27-16/h1-2,4-7,10-12H,3,8-9,13H2,(H,23,24)/b7-6+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide?
(E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide has a molecular weight of 383.83 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-enamide is sourced from PubChem (CID 33319012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).