2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride

C24H20Cl2N2O — CID 173034624

IUPAC2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride
SMILESCC(=C1Cc2ccccc2N(c2ccccc2)C1Cl)c1nc2ccccc2o1.Cl
InChIInChI=1S/C24H19ClN2O.ClH/c1-16(24-26-20-12-6-8-14-22(20)28-24)19-15-17-9-5-7-13-21(17)27(23(19)25)18-10-3-2-4-11-18;/h2-14,23H,15H2,1H3;1H
InChIKeyDYEJXQAOSVAOKY-UHFFFAOYSA-N
MW423.34 g/mol
LogP6.98
Rot. Bonds2

About 2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride

2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride (PubChem CID 173034624) has the molecular formula C24H20Cl2N2O and a molecular weight of 423.34 g/mol. Its IUPAC name is 2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride.

Molecular Properties

Compound Name2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride
PubChem CID173034624
Molecular FormulaC24H20Cl2N2O
Molecular Weight423.34 g/mol
Exact Mass422.10
IUPAC Name2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride
SMILESCC(=C1Cc2ccccc2N(c2ccccc2)C1Cl)c1nc2ccccc2o1.Cl
InChIInChI=1S/C24H19ClN2O.ClH/c1-16(24-26-20-12-6-8-14-22(20)28-24)19-15-17-9-5-7-13-21(17)27(23(19)25)18-10-3-2-4-11-18;/h2-14,23H,15H2,1H3;1H
InChIKeyDYEJXQAOSVAOKY-UHFFFAOYSA-N
XLogP6.98
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride?
The IUPAC name of 2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride (CID 173034624) is 2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride.
What is the SMILES notation for 2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride?
The canonical SMILES for 2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride is CC(=C1Cc2ccccc2N(c2ccccc2)C1Cl)c1nc2ccccc2o1.Cl.
What is the InChIKey of 2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride?
The InChIKey is DYEJXQAOSVAOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O.ClH/c1-16(24-26-20-12-6-8-14-22(20)28-24)19-15-17-9-5-7-13-21(17)27(23(19)25)18-10-3-2-4-11-18;/h2-14,23H,15H2,1H3;1H.
What are the key properties of 2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride?
2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride has a molecular weight of 423.34 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-1-phenyl-2,4-dihydroquinolin-3-ylidene)ethyl]-1,3-benzoxazole;hydrochloride is sourced from PubChem (CID 173034624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).