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

C21H23F2NO6 — CID 35852471

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2cc(OC)c(OC)c(OC)c2)c1OC(F)F
InChIInChI=1S/C21H23F2NO6/c1-26-15-7-5-6-14(19(15)30-21(22)23)8-9-18(25)24-12-13-10-16(27-2)20(29-4)17(11-13)28-3/h5-11,21H,12H2,1-4H3,(H,24,25)/b9-8+
InChIKeyBTTVEGCTRYYZSO-CMDGGOBGSA-N
MW423.41 g/mol
LogP3.65
Rot. Bonds10

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

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 35852471) has the molecular formula C21H23F2NO6 and a molecular weight of 423.41 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
PubChem CID35852471
Molecular FormulaC21H23F2NO6
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2cc(OC)c(OC)c(OC)c2)c1OC(F)F
InChIInChI=1S/C21H23F2NO6/c1-26-15-7-5-6-14(19(15)30-21(22)23)8-9-18(25)24-12-13-10-16(27-2)20(29-4)17(11-13)28-3/h5-11,21H,12H2,1-4H3,(H,24,25)/b9-8+
InChIKeyBTTVEGCTRYYZSO-CMDGGOBGSA-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)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052807
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 51204733
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27676534
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9211014
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18086806
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide
CID 24509057
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78811558
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 31368150
(E)-3-(2-methoxy-5-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483464
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide (CID 35852471) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide is COc1cccc(/C=C/C(=O)NCc2cc(OC)c(OC)c(OC)c2)c1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is BTTVEGCTRYYZSO-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H23F2NO6/c1-26-15-7-5-6-14(19(15)30-21(22)23)8-9-18(25)24-12-13-10-16(27-2)20(29-4)17(11-13)28-3/h5-11,21H,12H2,1-4H3,(H,24,25)/b9-8+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]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)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 35852471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).