(Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide

C13H10ClNO2 — CID 117059808

IUPAC(Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide
SMILESC#CCNC(=O)/C=C\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2/c1-2-9-15-13(17)8-7-12(16)10-3-5-11(14)6-4-10/h1,3-8H,9H2,(H,15,17)/b8-7-
InChIKeyGUTFAECOWRGQDN-FPLPWBNLSA-N
MW247.68 g/mol
LogP1.83
Rot. Bonds4

About (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide

(Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide (PubChem CID 117059808) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide.

Molecular Properties

Compound Name(Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide
PubChem CID117059808
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name(Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide
SMILESC#CCNC(=O)/C=C\C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2/c1-2-9-15-13(17)8-7-12(16)10-3-5-11(14)6-4-10/h1,3-8H,9H2,(H,15,17)/b8-7-
InChIKeyGUTFAECOWRGQDN-FPLPWBNLSA-N
XLogP1.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide?
The IUPAC name of (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide (CID 117059808) is (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide.
What is the SMILES notation for (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide?
The canonical SMILES for (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide is C#CCNC(=O)/C=C\C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide?
The InChIKey is GUTFAECOWRGQDN-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H10ClNO2/c1-2-9-15-13(17)8-7-12(16)10-3-5-11(14)6-4-10/h1,3-8H,9H2,(H,15,17)/b8-7-.
What are the key properties of (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide?
(Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide has a molecular weight of 247.68 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide is sourced from PubChem (CID 117059808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).