(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride

About (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride (PubChem CID 22112935) has the molecular formula C30H28Cl3N3O3 and a molecular weight of 584.93 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name	(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride
PubChem CID	22112935
Molecular Formula	C30H28Cl3N3O3
Molecular Weight	584.93 g/mol
Exact Mass	583.12
IUPAC Name	(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride
SMILES	Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl
InChI	InChI=1S/C30H27Cl2N3O3.ClH/c1-19-7-10-21(11-8-19)12-16-27(36)33-17-28(37)35(3)25-15-14-24(31)23(29(25)32)18-38-26-6-4-5-22-13-9-20(2)34-30(22)26;/h4-16H,17-18H2,1-3H3,(H,33,36);1H/b16-12+;
InChIKey	QDOCEYFQWAOPDX-CLNHMMGSSA-N
XLogP	6.95
TPSA	71.53 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.93
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride (CID 22112935) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride is Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl.

What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride?

The InChIKey is QDOCEYFQWAOPDX-CLNHMMGSSA-N. The full InChI is InChI=1S/C30H27Cl2N3O3.ClH/c1-19-7-10-21(11-8-19)12-16-27(36)33-17-28(37)35(3)25-15-14-24(31)23(29(25)32)18-38-26-6-4-5-22-13-9-20(2)34-30(22)26;/h4-16H,17-18H2,1-3H3,(H,33,36);1H/b16-12+;.

What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride?

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride has a molecular weight of 584.93 g/mol, XLogP of 6.95, 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-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 22112935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).