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

C22H23F2NO5 — CID 55908254

IUPAC3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide
SMILESCCC(NC(=O)C=Cc1cccc(OC)c1OC(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23F2NO5/c1-3-16(15-7-9-17-19(13-15)29-12-11-28-17)25-20(26)10-8-14-5-4-6-18(27-2)21(14)30-22(23)24/h4-10,13,16,22H,3,11-12H2,1-2H3,(H,25,26)
InChIKeyMTMLIHJUVWMNTN-UHFFFAOYSA-N
MW419.42 g/mol
LogP4.35
Rot. Bonds8

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

3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide (PubChem CID 55908254) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide
PubChem CID55908254
Molecular FormulaC22H23F2NO5
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide
SMILESCCC(NC(=O)C=Cc1cccc(OC)c1OC(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23F2NO5/c1-3-16(15-7-9-17-19(13-15)29-12-11-28-17)25-20(26)10-8-14-5-4-6-18(27-2)21(14)30-22(23)24/h4-10,13,16,22H,3,11-12H2,1-2H3,(H,25,26)
InChIKeyMTMLIHJUVWMNTN-UHFFFAOYSA-N
XLogP4.35
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.35
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-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 27675118
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 95081063
(E)-N-[1-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 132653574
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
(E)-N-[1-(4-methoxy-3-methylphenyl)propyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 133161398
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297337
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
CID 71843424
(E)-N-[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]propyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 40618833
(E)-N-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17371624
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2085926
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55908765

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide?
The IUPAC name of 3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide (CID 55908254) is 3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide is CCC(NC(=O)C=Cc1cccc(OC)c1OC(F)F)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide?
The InChIKey is MTMLIHJUVWMNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO5/c1-3-16(15-7-9-17-19(13-15)29-12-11-28-17)25-20(26)10-8-14-5-4-6-18(27-2)21(14)30-22(23)24/h4-10,13,16,22H,3,11-12H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide?
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide has a molecular weight of 419.42 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide is sourced from PubChem (CID 55908254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).