(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide

C21H18N2O3 — CID 48836654

IUPAC(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H18N2O3/c1-3-13-26-20-9-5-16(6-10-20)14-17(15-22)21(24)23-18-7-11-19(12-8-18)25-4-2/h1,5-12,14H,4,13H2,2H3,(H,23,24)/b17-14-
InChIKeyQKLAPCWXQJANCU-VKAVYKQESA-N
MW346.39 g/mol
LogP3.64
Rot. Bonds7

About (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide

(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide (PubChem CID 48836654) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
PubChem CID48836654
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H18N2O3/c1-3-13-26-20-9-5-16(6-10-20)14-17(15-22)21(24)23-18-7-11-19(12-8-18)25-4-2/h1,5-12,14H,4,13H2,2H3,(H,23,24)/b17-14-
InChIKeyQKLAPCWXQJANCU-VKAVYKQESA-N
XLogP3.64
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 6021141
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
(Z)-2-cyano-N-methyl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 47436222
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 9353261
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
(E)-2-cyano-N-(4-ethoxyphenyl)-3-thiophen-3-ylprop-2-enamide
CID 40654997
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide (CID 48836654) is (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide is C#CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(OCC)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
The InChIKey is QKLAPCWXQJANCU-VKAVYKQESA-N. The full InChI is InChI=1S/C21H18N2O3/c1-3-13-26-20-9-5-16(6-10-20)14-17(15-22)21(24)23-18-7-11-19(12-8-18)25-4-2/h1,5-12,14H,4,13H2,2H3,(H,23,24)/b17-14-.
What are the key properties of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide has a molecular weight of 346.39 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide is sourced from PubChem (CID 48836654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).