7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one

C19H16ClFN4O4 — CID 126651033

IUPAC7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2c(F)ccc3c2oc(=O)n3C)cc1Cl
InChIInChI=1S/C19H16ClFN4O4/c1-9-6-14(28-8-15-22-23-18(26)25(15)3)10(7-11(9)20)16-12(21)4-5-13-17(16)29-19(27)24(13)2/h4-7H,8H2,1-3H3,(H,23,26)
InChIKeyFKZSPXKEEMIWLJ-UHFFFAOYSA-N
MW418.81 g/mol
LogP2.90
Rot. Bonds4

About 7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one

7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one (PubChem CID 126651033) has the molecular formula C19H16ClFN4O4 and a molecular weight of 418.81 g/mol. Its IUPAC name is 7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one
PubChem CID126651033
Molecular FormulaC19H16ClFN4O4
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Name7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2c(F)ccc3c2oc(=O)n3C)cc1Cl
InChIInChI=1S/C19H16ClFN4O4/c1-9-6-14(28-8-15-22-23-18(26)25(15)3)10(7-11(9)20)16-12(21)4-5-13-17(16)29-19(27)24(13)2/h4-7H,8H2,1-3H3,(H,23,26)
InChIKeyFKZSPXKEEMIWLJ-UHFFFAOYSA-N
XLogP2.90
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one (CID 126651033) is 7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2c(F)ccc3c2oc(=O)n3C)cc1Cl.
What is the InChIKey of 7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is FKZSPXKEEMIWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O4/c1-9-6-14(28-8-15-22-23-18(26)25(15)3)10(7-11(9)20)16-12(21)4-5-13-17(16)29-19(27)24(13)2/h4-7H,8H2,1-3H3,(H,23,26).
What are the key properties of 7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one?
7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 418.81 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 126651033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).