(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C21H23F2NO6 — CID 27676534

IUPAC(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO6/c1-26-16-11-14(5-7-15(16)30-21(22)23)12-24-19(25)8-6-13-9-17(27-2)20(29-4)18(10-13)28-3/h5-11,21H,12H2,1-4H3,(H,24,25)/b8-6+
InChIKeyHXYRTZQYPQQSLY-SOFGYWHQSA-N
MW423.41 g/mol
LogP3.65
Rot. Bonds10

About (E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 27676534) has the molecular formula C21H23F2NO6 and a molecular weight of 423.41 g/mol. Its IUPAC name is (E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID27676534
Molecular FormulaC21H23F2NO6
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Name(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC(F)F
InChIInChI=1S/C21H23F2NO6/c1-26-16-11-14(5-7-15(16)30-21(22)23)12-24-19(25)8-6-13-9-17(27-2)20(29-4)18(10-13)28-3/h5-11,21H,12H2,1-4H3,(H,24,25)/b8-6+
InChIKeyHXYRTZQYPQQSLY-SOFGYWHQSA-N
XLogP3.65
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.65
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-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(furan-2-yl)prop-2-enamide
CID 9193821
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 35852471
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 18204069
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,4,5-trimethoxybenzamide
CID 34626354
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820704

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 27676534) is (E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(CNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC(F)F.
What is the InChIKey of (E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is HXYRTZQYPQQSLY-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H23F2NO6/c1-26-16-11-14(5-7-15(16)30-21(22)23)12-24-19(25)8-6-13-9-17(27-2)20(29-4)18(10-13)28-3/h5-11,21H,12H2,1-4H3,(H,24,25)/b8-6+.
What are the key properties of (E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 423.41 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 27676534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).