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

C20H18ClF2NO4 — CID 24614431

IUPAC(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H18ClF2NO4/c21-15-10-13(11-17-19(15)27-9-3-8-26-17)6-7-18(25)24-12-14-4-1-2-5-16(14)28-20(22)23/h1-2,4-7,10-11,20H,3,8-9,12H2,(H,24,25)/b7-6+
InChIKeyHLRBGQZAJAQZCO-VOTSOKGWSA-N
MW409.82 g/mol
LogP4.43
Rot. Bonds6

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

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 24614431) has the molecular formula C20H18ClF2NO4 and a molecular weight of 409.82 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide
PubChem CID24614431
Molecular FormulaC20H18ClF2NO4
Molecular Weight409.82 g/mol
Exact Mass409.09
IUPAC Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H18ClF2NO4/c21-15-10-13(11-17-19(15)27-9-3-8-26-17)6-7-18(25)24-12-14-4-1-2-5-16(14)28-20(22)23/h1-2,4-7,10-11,20H,3,8-9,12H2,(H,24,25)/b7-6+
InChIKeyHLRBGQZAJAQZCO-VOTSOKGWSA-N
XLogP4.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.82
LogP ≤ 54.43
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)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210517
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
CID 9021192
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 55363153
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9426614
N-[2-[[(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 97357503
N-[2-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 75532223
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]prop-2-enamide
CID 46590124
(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 98835677
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide
CID 9048850
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 134036355

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide (CID 24614431) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)NCc1ccccc1OC(F)F.
What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is HLRBGQZAJAQZCO-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H18ClF2NO4/c21-15-10-13(11-17-19(15)27-9-3-8-26-17)6-7-18(25)24-12-14-4-1-2-5-16(14)28-20(22)23/h1-2,4-7,10-11,20H,3,8-9,12H2,(H,24,25)/b7-6+.
What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide?
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 409.82 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 24614431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).