(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide

C18H13F3N2O3 — CID 7958706

IUPAC(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(F)c(F)c2F)ccc1OCC#N
InChIInChI=1S/C18H13F3N2O3/c1-25-15-10-11(2-6-14(15)26-9-8-22)3-7-16(24)23-13-5-4-12(19)17(20)18(13)21/h2-7,10H,9H2,1H3,(H,23,24)/b7-3+
InChIKeyVMHDVRGGQXRGFL-XVNBXDOJSA-N
MW362.31 g/mol
LogP3.67
Rot. Bonds6

About (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide (PubChem CID 7958706) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide
PubChem CID7958706
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(F)c(F)c2F)ccc1OCC#N
InChIInChI=1S/C18H13F3N2O3/c1-25-15-10-11(2-6-14(15)26-9-8-22)3-7-16(24)23-13-5-4-12(19)17(20)18(13)21/h2-7,10H,9H2,1H3,(H,23,24)/b7-3+
InChIKeyVMHDVRGGQXRGFL-XVNBXDOJSA-N
XLogP3.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 26683538
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495594
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 60575311
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 55493412
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9217710

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide (CID 7958706) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(F)c(F)c2F)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide?
The InChIKey is VMHDVRGGQXRGFL-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-25-15-10-11(2-6-14(15)26-9-8-22)3-7-16(24)23-13-5-4-12(19)17(20)18(13)21/h2-7,10H,9H2,1H3,(H,23,24)/b7-3+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide?
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide has a molecular weight of 362.31 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide is sourced from PubChem (CID 7958706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).