(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide

C19H14N2O3 — CID 6021141

IUPAC(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C19H14N2O3/c1-2-11-24-18-9-3-14(4-10-18)12-15(13-20)19(23)21-16-5-7-17(22)8-6-16/h1,3-10,12,22H,11H2,(H,21,23)/b15-12+
InChIKeyBTNNIGXSQQAYTR-NTCAYCPXSA-N
MW318.33 g/mol
LogP2.95
Rot. Bonds5

About (E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide (PubChem CID 6021141) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
PubChem CID6021141
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C19H14N2O3/c1-2-11-24-18-9-3-14(4-10-18)12-15(13-20)19(23)21-16-5-7-17(22)8-6-16/h1,3-10,12,22H,11H2,(H,21,23)/b15-12+
InChIKeyBTNNIGXSQQAYTR-NTCAYCPXSA-N
XLogP2.95
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414
(Z)-2-cyano-N-methyl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 47436222
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
2-cyano-3-(4-prop-2-ynoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 76871106
(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 48836700
(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 9353261
(Z)-2-cyano-N-naphthalen-1-yl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 60591928
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
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-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide (CID 6021141) is (E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide is C#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
The InChIKey is BTNNIGXSQQAYTR-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-2-11-24-18-9-3-14(4-10-18)12-15(13-20)19(23)21-16-5-7-17(22)8-6-16/h1,3-10,12,22H,11H2,(H,21,23)/b15-12+.
What are the key properties of (E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide has a molecular weight of 318.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6021141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).