(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C20H17F2NO6 — CID 18198191

IUPAC(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cc3c(cc2C(C)=O)OCO3)c1OC(F)F
InChIInChI=1S/C20H17F2NO6/c1-11(24)13-8-16-17(28-10-27-16)9-14(13)23-18(25)7-6-12-4-3-5-15(26-2)19(12)29-20(21)22/h3-9,20H,10H2,1-2H3,(H,23,25)/b7-6+
InChIKeySGMCQZCZDHVPRO-VOTSOKGWSA-N
MW405.35 g/mol
LogP3.88
Rot. Bonds7

About (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 18198191) has the molecular formula C20H17F2NO6 and a molecular weight of 405.35 g/mol. Its IUPAC name is (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID18198191
Molecular FormulaC20H17F2NO6
Molecular Weight405.35 g/mol
Exact Mass405.10
IUPAC Name(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2cc3c(cc2C(C)=O)OCO3)c1OC(F)F
InChIInChI=1S/C20H17F2NO6/c1-11(24)13-8-16-17(28-10-27-16)9-14(13)23-18(25)7-6-12-4-3-5-15(26-2)19(12)29-20(21)22/h3-9,20H,10H2,1-2H3,(H,23,25)/b7-6+
InChIKeySGMCQZCZDHVPRO-VOTSOKGWSA-N
XLogP3.88
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 27675118
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9191666
(E)-N-(3-acetamido-4-methoxyphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 35347755
(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46534566
(E)-N-(2-chloro-4-methylphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7668459
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 43068430
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008
methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 18076880
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 60532282
(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9192215

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 18198191) is (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2cc3c(cc2C(C)=O)OCO3)c1OC(F)F.
What is the InChIKey of (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is SGMCQZCZDHVPRO-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H17F2NO6/c1-11(24)13-8-16-17(28-10-27-16)9-14(13)23-18(25)7-6-12-4-3-5-15(26-2)19(12)29-20(21)22/h3-9,20H,10H2,1-2H3,(H,23,25)/b7-6+.
What are the key properties of (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 405.35 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 18198191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).