N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide

C25H23ClN2O3 — CID 23906666

IUPACN-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide
SMILESCc1c(NC(=O)c2cccc(OCC(C)C)c2)cccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C25H23ClN2O3/c1-15(2)14-30-19-7-4-6-17(12-19)24(29)27-21-9-5-8-20(16(21)3)25-28-22-13-18(26)10-11-23(22)31-25/h4-13,15H,14H2,1-3H3,(H,27,29)
InChIKeyIESNQWDUKQQUBS-UHFFFAOYSA-N
MW434.92 g/mol
LogP6.74
Rot. Bonds6

About N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide

N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide (PubChem CID 23906666) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide
PubChem CID23906666
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC NameN-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide
SMILESCc1c(NC(=O)c2cccc(OCC(C)C)c2)cccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C25H23ClN2O3/c1-15(2)14-30-19-7-4-6-17(12-19)24(29)27-21-9-5-8-20(16(21)3)25-28-22-13-18(26)10-11-23(22)31-25/h4-13,15H,14H2,1-3H3,(H,27,29)
InChIKeyIESNQWDUKQQUBS-UHFFFAOYSA-N
XLogP6.74
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-fluorobenzamide
CID 1497023
3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
CID 2911857
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]propanamide
CID 5343935
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 23990283
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide
CID 1048095
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 1367030
N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 21211496
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138933
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 17110524
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724
4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
CID 21211855
N-(2-benzoyl-4-chlorophenyl)-3-(2-methylpropoxy)benzamide
CID 4512457

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide (CID 23906666) is N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide is Cc1c(NC(=O)c2cccc(OCC(C)C)c2)cccc1-c1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is IESNQWDUKQQUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-15(2)14-30-19-7-4-6-17(12-19)24(29)27-21-9-5-8-20(16(21)3)25-28-22-13-18(26)10-11-23(22)31-25/h4-13,15H,14H2,1-3H3,(H,27,29).
What are the key properties of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide?
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 434.92 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 23906666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).