(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C18H15F2NO5 — CID 7667595

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)c1OC(F)F
InChIInChI=1S/C18H15F2NO5/c1-23-14-4-2-3-11(17(14)26-18(19)20)5-8-16(22)21-12-6-7-13-15(9-12)25-10-24-13/h2-9,18H,10H2,1H3,(H,21,22)/b8-5+
InChIKeyXHCWEUOWZRLBKN-VMPITWQZSA-N
MW363.32 g/mol
LogP3.68
Rot. Bonds6

About (E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 7667595) has the molecular formula C18H15F2NO5 and a molecular weight of 363.32 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID7667595
Molecular FormulaC18H15F2NO5
Molecular Weight363.32 g/mol
Exact Mass363.09
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)c1OC(F)F
InChIInChI=1S/C18H15F2NO5/c1-23-14-4-2-3-11(17(14)26-18(19)20)5-8-16(22)21-12-6-7-13-15(9-12)25-10-24-13/h2-9,18H,10H2,1H3,(H,21,22)/b8-5+
InChIKeyXHCWEUOWZRLBKN-VMPITWQZSA-N
XLogP3.68
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.68
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-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2085926
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18198191
(E)-N-(3-acetamido-4-methoxyphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 35347755
(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9192215
(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46534566
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 27675118
(E)-N-(4-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26701108
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26701117
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide
CID 55908254
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
CID 24525515

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 7667595) is (E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)c1OC(F)F.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is XHCWEUOWZRLBKN-VMPITWQZSA-N. The full InChI is InChI=1S/C18H15F2NO5/c1-23-14-4-2-3-11(17(14)26-18(19)20)5-8-16(22)21-12-6-7-13-15(9-12)25-10-24-13/h2-9,18H,10H2,1H3,(H,21,22)/b8-5+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 363.32 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 7667595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).