3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one

C22H16ClNO3 — CID 155091119

IUPAC3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C22H16ClNO3/c1-13-21(22(26)17-4-2-3-5-18(17)24-13)14-6-11-20(19(25)12-14)27-16-9-7-15(23)8-10-16/h2-12,25H,1H3,(H,24,26)
InChIKeyREHFWXJXNBCNBU-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.65
Rot. Bonds3

About 3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one

3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one (PubChem CID 155091119) has the molecular formula C22H16ClNO3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one
PubChem CID155091119
Molecular FormulaC22H16ClNO3
Molecular Weight377.83 g/mol
Exact Mass377.08
IUPAC Name3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(Cl)cc2)c(O)c1
InChIInChI=1S/C22H16ClNO3/c1-13-21(22(26)17-4-2-3-5-18(17)24-13)14-6-11-20(19(25)12-14)27-16-9-7-15(23)8-10-16/h2-12,25H,1H3,(H,24,26)
InChIKeyREHFWXJXNBCNBU-UHFFFAOYSA-N
XLogP5.65
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one?
The IUPAC name of 3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one (CID 155091119) is 3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one is Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(Cl)cc2)c(O)c1.
What is the InChIKey of 3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one?
The InChIKey is REHFWXJXNBCNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3/c1-13-21(22(26)17-4-2-3-5-18(17)24-13)14-6-11-20(19(25)12-14)27-16-9-7-15(23)8-10-16/h2-12,25H,1H3,(H,24,26).
What are the key properties of 3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one?
3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one has a molecular weight of 377.83 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)-3-hydroxyphenyl]-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 155091119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).