1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane

C28H24ClFN3O4PS — CID 159025210

IUPAC1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane
SMILESCOc1cc(-c2ccc(Cl)c(C)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3cnccn3)ccc21.P
InChIInChI=1S/C28H21ClFN3O4S.H3P/c1-17-11-18(3-6-23(17)29)22-13-27(37-2)26(14-24(22)30)33-25-7-5-21(12-19(25)4-8-28(33)34)38(35,36)16-20-15-31-9-10-32-20;/h3-15H,16H2,1-2H3;1H3
InChIKeyJUESRQIVLPDKFG-UHFFFAOYSA-N
MW584.01 g/mol
LogP5.59
Rot. Bonds6

About 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane

1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane (PubChem CID 159025210) has the molecular formula C28H24ClFN3O4PS and a molecular weight of 584.01 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane
PubChem CID159025210
Molecular FormulaC28H24ClFN3O4PS
Molecular Weight584.01 g/mol
Exact Mass583.09
IUPAC Name1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane
SMILESCOc1cc(-c2ccc(Cl)c(C)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3cnccn3)ccc21.P
InChIInChI=1S/C28H21ClFN3O4S.H3P/c1-17-11-18(3-6-23(17)29)22-13-27(37-2)26(14-24(22)30)33-25-7-5-21(12-19(25)4-8-28(33)34)38(35,36)16-20-15-31-9-10-32-20;/h3-15H,16H2,1-2H3;1H3
InChIKeyJUESRQIVLPDKFG-UHFFFAOYSA-N
XLogP5.59
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.01
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane?
The IUPAC name of 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane (CID 159025210) is 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane.
What is the SMILES notation for 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane?
The canonical SMILES for 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane is COc1cc(-c2ccc(Cl)c(C)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3cnccn3)ccc21.P.
What is the InChIKey of 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane?
The InChIKey is JUESRQIVLPDKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN3O4S.H3P/c1-17-11-18(3-6-23(17)29)22-13-27(37-2)26(14-24(22)30)33-25-7-5-21(12-19(25)4-8-28(33)34)38(35,36)16-20-15-31-9-10-32-20;/h3-15H,16H2,1-2H3;1H3.
What are the key properties of 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane?
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane has a molecular weight of 584.01 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane is sourced from PubChem (CID 159025210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).