3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one

C34H26Cl2F2N2O2 — CID 44532903

IUPAC3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)ccc2c(=O)c1Cc1ccc(Cl)cc1.Cc1[nH]c2cccc(F)c2c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/2C17H13ClFNO/c1-10-15(8-11-2-4-12(18)5-3-11)17(21)14-7-6-13(19)9-16(14)20-10;1-10-13(9-11-5-7-12(18)8-6-11)17(21)16-14(19)3-2-4-15(16)20-10/h2-7,9H,8H2,1H3,(H,20,21);2-8H,9H2,1H3,(H,20,21)
InChIKeyNGZWBMRWCWZGSM-UHFFFAOYSA-N
MW603.50 g/mol
LogP8.44
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one

3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one (PubChem CID 44532903) has the molecular formula C34H26Cl2F2N2O2 and a molecular weight of 603.50 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one
PubChem CID44532903
Molecular FormulaC34H26Cl2F2N2O2
Molecular Weight603.50 g/mol
Exact Mass602.13
IUPAC Name3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)ccc2c(=O)c1Cc1ccc(Cl)cc1.Cc1[nH]c2cccc(F)c2c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/2C17H13ClFNO/c1-10-15(8-11-2-4-12(18)5-3-11)17(21)14-7-6-13(19)9-16(14)20-10;1-10-13(9-11-5-7-12(18)8-6-11)17(21)16-14(19)3-2-4-15(16)20-10/h2-7,9H,8H2,1H3,(H,20,21);2-8H,9H2,1H3,(H,20,21)
InChIKeyNGZWBMRWCWZGSM-UHFFFAOYSA-N
XLogP8.44
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.50
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one (CID 44532903) is 3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one is Cc1[nH]c2cc(F)ccc2c(=O)c1Cc1ccc(Cl)cc1.Cc1[nH]c2cccc(F)c2c(=O)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one?
The InChIKey is NGZWBMRWCWZGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13ClFNO/c1-10-15(8-11-2-4-12(18)5-3-11)17(21)14-7-6-13(19)9-16(14)20-10;1-10-13(9-11-5-7-12(18)8-6-11)17(21)16-14(19)3-2-4-15(16)20-10/h2-7,9H,8H2,1H3,(H,20,21);2-8H,9H2,1H3,(H,20,21).
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one?
3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one has a molecular weight of 603.50 g/mol, XLogP of 8.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-fluoro-2-methyl-1H-quinolin-4-one;3-[(4-chlorophenyl)methyl]-7-fluoro-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 44532903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).