3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one

C23H21Cl2NO2 — CID 168796535

IUPAC3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESCc1[nH]c2c(c(=O)c1-c1ccc(Oc3cc(Cl)cc(Cl)c3)cc1)CCC(C)C2
InChIInChI=1S/C23H21Cl2NO2/c1-13-3-8-20-21(9-13)26-14(2)22(23(20)27)15-4-6-18(7-5-15)28-19-11-16(24)10-17(25)12-19/h4-7,10-13H,3,8-9H2,1-2H3,(H,26,27)
InChIKeyXWNRXJHQQFEHDQ-UHFFFAOYSA-N
MW414.33 g/mol
LogP6.57
Rot. Bonds3

About 3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one

3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one (PubChem CID 168796535) has the molecular formula C23H21Cl2NO2 and a molecular weight of 414.33 g/mol. Its IUPAC name is 3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
PubChem CID168796535
Molecular FormulaC23H21Cl2NO2
Molecular Weight414.33 g/mol
Exact Mass413.09
IUPAC Name3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESCc1[nH]c2c(c(=O)c1-c1ccc(Oc3cc(Cl)cc(Cl)c3)cc1)CCC(C)C2
InChIInChI=1S/C23H21Cl2NO2/c1-13-3-8-20-21(9-13)26-14(2)22(23(20)27)15-4-6-18(7-5-15)28-19-11-16(24)10-17(25)12-19/h4-7,10-13H,3,8-9H2,1-2H3,(H,26,27)
InChIKeyXWNRXJHQQFEHDQ-UHFFFAOYSA-N
XLogP6.57
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The IUPAC name of 3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one (CID 168796535) is 3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one.
What is the SMILES notation for 3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The canonical SMILES for 3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one is Cc1[nH]c2c(c(=O)c1-c1ccc(Oc3cc(Cl)cc(Cl)c3)cc1)CCC(C)C2.
What is the InChIKey of 3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The InChIKey is XWNRXJHQQFEHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO2/c1-13-3-8-20-21(9-13)26-14(2)22(23(20)27)15-4-6-18(7-5-15)28-19-11-16(24)10-17(25)12-19/h4-7,10-13H,3,8-9H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one has a molecular weight of 414.33 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dichlorophenoxy)phenyl]-2,7-dimethyl-5,6,7,8-tetrahydro-1H-quinolin-4-one is sourced from PubChem (CID 168796535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).