dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate

C21H19F2NO7 — CID 97429008

IUPACdimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)/C=C\c2cccc(OC)c2OC(F)F)cc(C(=O)OC)c1
InChIInChI=1S/C21H19F2NO7/c1-28-16-6-4-5-12(18(16)31-21(22)23)7-8-17(25)24-15-10-13(19(26)29-2)9-14(11-15)20(27)30-3/h4-11,21H,1-3H3,(H,24,25)/b8-7-
InChIKeyZDLCNNXNXUHKKK-FPLPWBNLSA-N
MW435.38 g/mol
LogP3.52
Rot. Bonds8

About dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 97429008) has the molecular formula C21H19F2NO7 and a molecular weight of 435.38 g/mol. Its IUPAC name is dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
PubChem CID97429008
Molecular FormulaC21H19F2NO7
Molecular Weight435.38 g/mol
Exact Mass435.11
IUPAC Namedimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)/C=C\c2cccc(OC)c2OC(F)F)cc(C(=O)OC)c1
InChIInChI=1S/C21H19F2NO7/c1-28-16-6-4-5-12(18(16)31-21(22)23)7-8-17(25)24-15-10-13(19(26)29-2)9-14(11-15)20(27)30-3/h4-11,21H,1-3H3,(H,24,25)/b8-7-
InChIKeyZDLCNNXNXUHKKK-FPLPWBNLSA-N
XLogP3.52
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-N-(4-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26701108
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9191666
3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide
CID 55801852
4-chloro-3-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 60532282
(E)-N-(2-chloro-4-methylphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7668459
(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-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 73423411
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 27675118

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate (CID 97429008) is dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)/C=C\c2cccc(OC)c2OC(F)F)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ZDLCNNXNXUHKKK-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H19F2NO7/c1-28-16-6-4-5-12(18(16)31-21(22)23)7-8-17(25)24-15-10-13(19(26)29-2)9-14(11-15)20(27)30-3/h4-11,21H,1-3H3,(H,24,25)/b8-7-.
What are the key properties of dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 435.38 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 97429008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).