2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one

C39H30Cl2N2O — CID 174726426

IUPAC2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C39H30Cl2N2O/c1-25(31-7-3-5-27(21-31)9-17-35-19-13-29-11-15-33(40)23-37(29)42-35)39(44)26(2)32-8-4-6-28(22-32)10-18-36-20-14-30-12-16-34(41)24-38(30)43-36/h3-26H,1-2H3/b17-9+,18-10+
InChIKeyNMHWFZKGKLPRHY-BEQMOXJMSA-N
MW613.59 g/mol
LogP10.91
Rot. Bonds8

About 2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one

2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one (PubChem CID 174726426) has the molecular formula C39H30Cl2N2O and a molecular weight of 613.59 g/mol. Its IUPAC name is 2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one
PubChem CID174726426
Molecular FormulaC39H30Cl2N2O
Molecular Weight613.59 g/mol
Exact Mass612.17
IUPAC Name2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C39H30Cl2N2O/c1-25(31-7-3-5-27(21-31)9-17-35-19-13-29-11-15-33(40)23-37(29)42-35)39(44)26(2)32-8-4-6-28(22-32)10-18-36-20-14-30-12-16-34(41)24-38(30)43-36/h3-26H,1-2H3/b17-9+,18-10+
InChIKeyNMHWFZKGKLPRHY-BEQMOXJMSA-N
XLogP10.91
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.59
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one (CID 174726426) is 2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one is CC(C(=O)C(C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one?
The InChIKey is NMHWFZKGKLPRHY-BEQMOXJMSA-N. The full InChI is InChI=1S/C39H30Cl2N2O/c1-25(31-7-3-5-27(21-31)9-17-35-19-13-29-11-15-33(40)23-37(29)42-35)39(44)26(2)32-8-4-6-28(22-32)10-18-36-20-14-30-12-16-34(41)24-38(30)43-36/h3-26H,1-2H3/b17-9+,18-10+.
What are the key properties of 2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one?
2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one has a molecular weight of 613.59 g/mol, XLogP of 10.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]pentan-3-one is sourced from PubChem (CID 174726426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).