4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide

C24H20Cl2N2O3 — CID 3539997

IUPAC4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
SMILESCc1ccc2oc(-c3ccccc3NC(=O)CCCOc3ccc(Cl)cc3Cl)nc2c1
InChIInChI=1S/C24H20Cl2N2O3/c1-15-8-10-22-20(13-15)28-24(31-22)17-5-2-3-6-19(17)27-23(29)7-4-12-30-21-11-9-16(25)14-18(21)26/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,27,29)
InChIKeyYLYHENAJANATPK-UHFFFAOYSA-N
MW455.34 g/mol
LogP6.91
Rot. Bonds7

About 4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide

4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide (PubChem CID 3539997) has the molecular formula C24H20Cl2N2O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
PubChem CID3539997
Molecular FormulaC24H20Cl2N2O3
Molecular Weight455.34 g/mol
Exact Mass454.09
IUPAC Name4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
SMILESCc1ccc2oc(-c3ccccc3NC(=O)CCCOc3ccc(Cl)cc3Cl)nc2c1
InChIInChI=1S/C24H20Cl2N2O3/c1-15-8-10-22-20(13-15)28-24(31-22)17-5-2-3-6-19(17)27-23(29)7-4-12-30-21-11-9-16(25)14-18(21)26/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,27,29)
InChIKeyYLYHENAJANATPK-UHFFFAOYSA-N
XLogP6.91
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 4089024
4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid
CID 3530071
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 2271656
N-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-phenylpropanamide
CID 4649343
3-(1,3-dioxoisoindol-2-yl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 4625308
4-(2,4-dichlorophenoxy)-N-naphthalen-1-ylbutanamide
CID 2177409
4-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)butanamide
CID 2838387
N-(2,4-dichlorophenyl)-4-(2,5-dimethylphenoxy)butanamide
CID 19176295
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
2-(4-chloro-3-methylphenoxy)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 1362838
N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide
CID 4530961

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide (CID 3539997) is 4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide is Cc1ccc2oc(-c3ccccc3NC(=O)CCCOc3ccc(Cl)cc3Cl)nc2c1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide?
The InChIKey is YLYHENAJANATPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3/c1-15-8-10-22-20(13-15)28-24(31-22)17-5-2-3-6-19(17)27-23(29)7-4-12-30-21-11-9-16(25)14-18(21)26/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,27,29).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide has a molecular weight of 455.34 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide is sourced from PubChem (CID 3539997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).