(E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide

C18H12ClNO3 — CID 953741

IUPAC(E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C18H12ClNO3/c19-14-5-1-12(2-6-14)3-9-17(21)20-15-7-8-16-13(11-15)4-10-18(22)23-16/h1-11H,(H,20,21)/b9-3+
InChIKeySQCPGWSIAPLGCL-YCRREMRBSA-N
MW325.75 g/mol
LogP4.10
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide (PubChem CID 953741) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
PubChem CID953741
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC Name(E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C18H12ClNO3/c19-14-5-1-12(2-6-14)3-9-17(21)20-15-7-8-16-13(11-15)4-10-18(22)23-16/h1-11H,(H,20,21)/b9-3+
InChIKeySQCPGWSIAPLGCL-YCRREMRBSA-N
XLogP4.10
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide (CID 953741) is (E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The InChIKey is SQCPGWSIAPLGCL-YCRREMRBSA-N. The full InChI is InChI=1S/C18H12ClNO3/c19-14-5-1-12(2-6-14)3-9-17(21)20-15-7-8-16-13(11-15)4-10-18(22)23-16/h1-11H,(H,20,21)/b9-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide has a molecular weight of 325.75 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide is sourced from PubChem (CID 953741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).