(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C30H24Cl2F3N3O3 — CID 67578301

IUPAC(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C30H24Cl2F3N3O3/c1-18-26(15-20-7-3-4-9-24(20)37-18)41-17-22-23(31)11-12-25(29(22)32)38(2)28(40)16-36-27(39)13-10-19-6-5-8-21(14-19)30(33,34)35/h3-15H,16-17H2,1-2H3,(H,36,39)/b13-10+
InChIKeyPAIVFBWYVYJKES-JLHYYAGUSA-N
MW602.44 g/mol
LogP7.24
Rot. Bonds8

About (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67578301) has the molecular formula C30H24Cl2F3N3O3 and a molecular weight of 602.44 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID67578301
Molecular FormulaC30H24Cl2F3N3O3
Molecular Weight602.44 g/mol
Exact Mass601.11
IUPAC Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C30H24Cl2F3N3O3/c1-18-26(15-20-7-3-4-9-24(20)37-18)41-17-22-23(31)11-12-25(29(22)32)38(2)28(40)16-36-27(39)13-10-19-6-5-8-21(14-19)30(33,34)35/h3-15H,16-17H2,1-2H3,(H,36,39)/b13-10+
InChIKeyPAIVFBWYVYJKES-JLHYYAGUSA-N
XLogP7.24
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.44
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 67578301) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PAIVFBWYVYJKES-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H24Cl2F3N3O3/c1-18-26(15-20-7-3-4-9-24(20)37-18)41-17-22-23(31)11-12-25(29(22)32)38(2)28(40)16-36-27(39)13-10-19-6-5-8-21(14-19)30(33,34)35/h3-15H,16-17H2,1-2H3,(H,36,39)/b13-10+.
What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 602.44 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67578301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).