(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C20H19F2NO5 — CID 31403059

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F
InChIInChI=1S/C20H19F2NO5/c1-2-25-17-11-13(3-6-16(17)28-20(21)22)4-8-19(24)23-14-5-7-15-18(12-14)27-10-9-26-15/h3-8,11-12,20H,2,9-10H2,1H3,(H,23,24)/b8-4+
InChIKeyHHJIAOJUUCGVIY-XBXARRHUSA-N
MW391.37 g/mol
LogP4.11
Rot. Bonds7

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 31403059) has the molecular formula C20H19F2NO5 and a molecular weight of 391.37 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID31403059
Molecular FormulaC20H19F2NO5
Molecular Weight391.37 g/mol
Exact Mass391.12
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F
InChIInChI=1S/C20H19F2NO5/c1-2-25-17-11-13(3-6-16(17)28-20(21)22)4-8-19(24)23-14-5-7-15-18(12-14)27-10-9-26-15/h3-8,11-12,20H,2,9-10H2,1H3,(H,23,24)/b8-4+
InChIKeyHHJIAOJUUCGVIY-XBXARRHUSA-N
XLogP4.11
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 30781060
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide
CID 46693005
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
CID 55906567
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7943114
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)-2-ethoxyphenyl]prop-2-enamide
CID 146315946
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 90914729
(E)-N-(2,5-diethoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26179996
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 9470081

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 31403059) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is HHJIAOJUUCGVIY-XBXARRHUSA-N. The full InChI is InChI=1S/C20H19F2NO5/c1-2-25-17-11-13(3-6-16(17)28-20(21)22)4-8-19(24)23-14-5-7-15-18(12-14)27-10-9-26-15/h3-8,11-12,20H,2,9-10H2,1H3,(H,23,24)/b8-4+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 391.37 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 31403059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).