N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide

C22H16F2N2O3 — CID 86763524

IUPACN-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide
SMILESCc1c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)ccc2c1oc(=O)n2C
InChIInChI=1S/C22H16F2N2O3/c1-12-15(10-11-18-20(12)29-22(28)26(18)2)13-6-8-14(9-7-13)25-21(27)19-16(23)4-3-5-17(19)24/h3-11H,1-2H3,(H,25,27)
InChIKeyRJABOCIQAYNCLY-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.64
Rot. Bonds3

About N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide

N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide (PubChem CID 86763524) has the molecular formula C22H16F2N2O3 and a molecular weight of 394.38 g/mol. Its IUPAC name is N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide
PubChem CID86763524
Molecular FormulaC22H16F2N2O3
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC NameN-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide
SMILESCc1c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)ccc2c1oc(=O)n2C
InChIInChI=1S/C22H16F2N2O3/c1-12-15(10-11-18-20(12)29-22(28)26(18)2)13-6-8-14(9-7-13)25-21(27)19-16(23)4-3-5-17(19)24/h3-11H,1-2H3,(H,25,27)
InChIKeyRJABOCIQAYNCLY-UHFFFAOYSA-N
XLogP4.64
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide (CID 86763524) is N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide is Cc1c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)ccc2c1oc(=O)n2C.
What is the InChIKey of N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide?
The InChIKey is RJABOCIQAYNCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O3/c1-12-15(10-11-18-20(12)29-22(28)26(18)2)13-6-8-14(9-7-13)25-21(27)19-16(23)4-3-5-17(19)24/h3-11H,1-2H3,(H,25,27).
What are the key properties of N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide?
N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide has a molecular weight of 394.38 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 86763524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).