(E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one

C24H24ClNO2 — CID 155174242

IUPAC(E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2cc3ccccc3nc2Cl)cc(C)c1OC(C)(C)C
InChIInChI=1S/C24H24ClNO2/c1-15-12-17(13-16(2)22(15)28-24(3,4)5)10-11-21(27)19-14-18-8-6-7-9-20(18)26-23(19)25/h6-14H,1-5H3/b11-10+
InChIKeyORJCHWLVEKSVOC-ZHACJKMWSA-N
MW393.91 g/mol
LogP6.58
Rot. Bonds4

About (E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one

(E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one (PubChem CID 155174242) has the molecular formula C24H24ClNO2 and a molecular weight of 393.91 g/mol. Its IUPAC name is (E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
PubChem CID155174242
Molecular FormulaC24H24ClNO2
Molecular Weight393.91 g/mol
Exact Mass393.15
IUPAC Name(E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2cc3ccccc3nc2Cl)cc(C)c1OC(C)(C)C
InChIInChI=1S/C24H24ClNO2/c1-15-12-17(13-16(2)22(15)28-24(3,4)5)10-11-21(27)19-14-18-8-6-7-9-20(18)26-23(19)25/h6-14H,1-5H3/b11-10+
InChIKeyORJCHWLVEKSVOC-ZHACJKMWSA-N
XLogP6.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.91
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one 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)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one (CID 155174242) is (E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)c2cc3ccccc3nc2Cl)cc(C)c1OC(C)(C)C.
What is the InChIKey of (E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?
The InChIKey is ORJCHWLVEKSVOC-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H24ClNO2/c1-15-12-17(13-16(2)22(15)28-24(3,4)5)10-11-21(27)19-14-18-8-6-7-9-20(18)26-23(19)25/h6-14H,1-5H3/b11-10+.
What are the key properties of (E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?
(E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one has a molecular weight of 393.91 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chloroquinolin-3-yl)-3-[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 155174242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).