(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

C20H13ClF3NO3 — CID 108804988

IUPAC(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1
InChIInChI=1S/C20H13ClF3NO3/c1-11-2-6-17-14(8-11)19(27)12(10-28-17)3-7-18(26)25-16-9-13(20(22,23)24)4-5-15(16)21/h2-10H,1H3,(H,25,26)/b7-3+
InChIKeyWGHDGRTZEBYXOL-XVNBXDOJSA-N
MW407.78 g/mol
LogP5.43
Rot. Bonds3

About (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide

(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108804988) has the molecular formula C20H13ClF3NO3 and a molecular weight of 407.78 g/mol. Its IUPAC name is (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
PubChem CID108804988
Molecular FormulaC20H13ClF3NO3
Molecular Weight407.78 g/mol
Exact Mass407.05
IUPAC Name(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1
InChIInChI=1S/C20H13ClF3NO3/c1-11-2-6-17-14(8-11)19(27)12(10-28-17)3-7-18(26)25-16-9-13(20(22,23)24)4-5-15(16)21/h2-10H,1H3,(H,25,26)/b7-3+
InChIKeyWGHDGRTZEBYXOL-XVNBXDOJSA-N
XLogP5.43
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.78
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804986
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
(E)-N-(2-butan-2-ylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804948
(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108805071
2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108804969
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108805085

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide (CID 108804988) is (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is Cc1ccc2occ(/C=C/C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1.
What is the InChIKey of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is WGHDGRTZEBYXOL-XVNBXDOJSA-N. The full InChI is InChI=1S/C20H13ClF3NO3/c1-11-2-6-17-14(8-11)19(27)12(10-28-17)3-7-18(26)25-16-9-13(20(22,23)24)4-5-15(16)21/h2-10H,1H3,(H,25,26)/b7-3+.
What are the key properties of (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide?
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 407.78 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108804988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).