(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C25H19ClN2O2 — CID 25114161

IUPAC(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)cc1
InChIInChI=1S/C25H19ClN2O2/c1-30-21-9-6-18(7-10-21)25(29)12-5-17-3-2-4-20(15-17)28-23-13-14-27-24-16-19(26)8-11-22(23)24/h2-16H,1H3,(H,27,28)/b12-5+
InChIKeyUSJXOUQFTMXFGK-LFYBBSHMSA-N
MW414.89 g/mol
LogP6.54
Rot. Bonds6

About (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 25114161) has the molecular formula C25H19ClN2O2 and a molecular weight of 414.89 g/mol. Its IUPAC name is (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID25114161
Molecular FormulaC25H19ClN2O2
Molecular Weight414.89 g/mol
Exact Mass414.11
IUPAC Name(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)cc1
InChIInChI=1S/C25H19ClN2O2/c1-30-21-9-6-18(7-10-21)25(29)12-5-17-3-2-4-20(15-17)28-23-13-14-27-24-16-19(26)8-11-22(23)24/h2-16H,1H3,(H,27,28)/b12-5+
InChIKeyUSJXOUQFTMXFGK-LFYBBSHMSA-N
XLogP6.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 25114161) is (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)cc1.
What is the InChIKey of (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is USJXOUQFTMXFGK-LFYBBSHMSA-N. The full InChI is InChI=1S/C25H19ClN2O2/c1-30-21-9-6-18(7-10-21)25(29)12-5-17-3-2-4-20(15-17)28-23-13-14-27-24-16-19(26)8-11-22(23)24/h2-16H,1H3,(H,27,28)/b12-5+.
What are the key properties of (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 414.89 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 25114161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).