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

C19H13ClN2O2 — CID 99905060

IUPAC(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C19H13ClN2O2/c1-2-11-24-16-9-7-14(8-10-16)12-15(13-21)19(23)22-18-6-4-3-5-17(18)20/h1,3-10,12H,11H2,(H,22,23)/b15-12+
InChIKeyBEAHOCAJBBMCDD-NTCAYCPXSA-N
MW336.78 g/mol
LogP3.90
Rot. Bonds5

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

(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide (PubChem CID 99905060) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
PubChem CID99905060
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C19H13ClN2O2/c1-2-11-24-16-9-7-14(8-10-16)12-15(13-21)19(23)22-18-6-4-3-5-17(18)20/h1,3-10,12H,11H2,(H,22,23)/b15-12+
InChIKeyBEAHOCAJBBMCDD-NTCAYCPXSA-N
XLogP3.90
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-2-cyano-N-naphthalen-1-yl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 60591928
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 7967212
(Z)-2-cyano-N-methyl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 47436222
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232336
(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 6021141
(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
CID 126052031
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
3-(4-acetamidophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 5241148
2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1274782
(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 48836700
methyl 4-[[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126260962

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide (CID 99905060) is (E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide is C#CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of (E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
The InChIKey is BEAHOCAJBBMCDD-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c1-2-11-24-16-9-7-14(8-10-16)12-15(13-21)19(23)22-18-6-4-3-5-17(18)20/h1,3-10,12H,11H2,(H,22,23)/b15-12+.
What are the key properties of (E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide?
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide has a molecular weight of 336.78 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide is sourced from PubChem (CID 99905060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).