N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide

C23H18Cl2N2O3 — CID 2953604

IUPACN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCc1c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C23H18Cl2N2O3/c1-13-16(23-27-19-7-3-4-9-21(19)30-23)6-5-8-18(13)26-22(28)14(2)29-20-11-10-15(24)12-17(20)25/h3-12,14H,1-2H3,(H,26,28)
InChIKeyNTPBLVGRZXAXER-UHFFFAOYSA-N
MW441.31 g/mol
LogP6.52
Rot. Bonds5

About N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 2953604) has the molecular formula C23H18Cl2N2O3 and a molecular weight of 441.31 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID2953604
Molecular FormulaC23H18Cl2N2O3
Molecular Weight441.31 g/mol
Exact Mass440.07
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCc1c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C23H18Cl2N2O3/c1-13-16(23-27-19-7-3-4-9-21(19)30-23)6-5-8-18(13)26-22(28)14(2)29-20-11-10-15(24)12-17(20)25/h3-12,14H,1-2H3,(H,26,28)
InChIKeyNTPBLVGRZXAXER-UHFFFAOYSA-N
XLogP6.52
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2204089
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2200168
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 6460335
N-(3-acetamido-2-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 134019274
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773774
2-(2,4-dichlorophenoxy)-N-(3-fluoro-2-methylphenyl)propanamide
CID 2916938
2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
CID 4647669
(2R)-2-(2,4-dichlorophenoxy)-N-(2-fluorophenyl)propanamide
CID 881150
(2R)-2-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)propanamide
CID 785428
N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3368095
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773773
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
CID 2285383

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide (CID 2953604) is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide is Cc1c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cccc1-c1nc2ccccc2o1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is NTPBLVGRZXAXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3/c1-13-16(23-27-19-7-3-4-9-21(19)30-23)6-5-8-18(13)26-22(28)14(2)29-20-11-10-15(24)12-17(20)25/h3-12,14H,1-2H3,(H,26,28).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide?
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 441.31 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 2953604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).