(E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide

C17H12ClF2NO4 — CID 7943114

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C17H12ClF2NO4/c18-12-8-11(3-5-13(12)25-17(19)20)21-16(22)6-2-10-1-4-14-15(7-10)24-9-23-14/h1-8,17H,9H2,(H,21,22)/b6-2+
InChIKeyXKHUIBQUEAWCHI-QHHAFSJGSA-N
MW367.74 g/mol
LogP4.32
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 7943114) has the molecular formula C17H12ClF2NO4 and a molecular weight of 367.74 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID7943114
Molecular FormulaC17H12ClF2NO4
Molecular Weight367.74 g/mol
Exact Mass367.04
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C17H12ClF2NO4/c18-12-8-11(3-5-13(12)25-17(19)20)21-16(22)6-2-10-1-4-14-15(7-10)24-9-23-14/h1-8,17H,9H2,(H,21,22)/b6-2+
InChIKeyXKHUIBQUEAWCHI-QHHAFSJGSA-N
XLogP4.32
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.74
LogP ≤ 54.32
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

[(2S)-1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 92775927
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 31403059
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
CID 17496748
(E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 42993166
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 4263710
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide (CID 7943114) is (E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is XKHUIBQUEAWCHI-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H12ClF2NO4/c18-12-8-11(3-5-13(12)25-17(19)20)21-16(22)6-2-10-1-4-14-15(7-10)24-9-23-14/h1-8,17H,9H2,(H,21,22)/b6-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 367.74 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 7943114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).