(E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide

C27H26N2O5 — CID 30873472

IUPAC(E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(OCC#N)cc2)ccc1OCCOc1ccccc1
InChIInChI=1S/C27H26N2O5/c1-2-31-26-20-21(8-14-25(26)34-19-18-33-23-6-4-3-5-7-23)9-15-27(30)29-22-10-12-24(13-11-22)32-17-16-28/h3-15,20H,2,17-19H2,1H3,(H,29,30)/b15-9+
InChIKeyROXPOJLYYPQQRH-OQLLNIDSSA-N
MW458.51 g/mol
LogP5.10
Rot. Bonds12

About (E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide

(E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide (PubChem CID 30873472) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
PubChem CID30873472
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(OCC#N)cc2)ccc1OCCOc1ccccc1
InChIInChI=1S/C27H26N2O5/c1-2-31-26-20-21(8-14-25(26)34-19-18-33-23-6-4-3-5-7-23)9-15-27(30)29-22-10-12-24(13-11-22)32-17-16-28/h3-15,20H,2,17-19H2,1H3,(H,29,30)/b15-9+
InChIKeyROXPOJLYYPQQRH-OQLLNIDSSA-N
XLogP5.10
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 55836267
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534909
(E)-3-(3,4-diethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1178498
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 84864497
N-(4-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732824
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26537076
(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide (CID 30873472) is (E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccc(OCC#N)cc2)ccc1OCCOc1ccccc1.
What is the InChIKey of (E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide?
The InChIKey is ROXPOJLYYPQQRH-OQLLNIDSSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-2-31-26-20-21(8-14-25(26)34-19-18-33-23-6-4-3-5-7-23)9-15-27(30)29-22-10-12-24(13-11-22)32-17-16-28/h3-15,20H,2,17-19H2,1H3,(H,29,30)/b15-9+.
What are the key properties of (E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide?
(E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide has a molecular weight of 458.51 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 30873472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).