N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide

C16H12Cl2N2O2 — CID 3129789

IUPACN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1cc(-c2nc3ccccc3o2)ccc1Cl
InChIInChI=1S/C16H12Cl2N2O2/c17-8-7-15(21)19-13-9-10(5-6-11(13)18)16-20-12-3-1-2-4-14(12)22-16/h1-6,9H,7-8H2,(H,19,21)
InChIKeyRFNXZXUQVGSBHL-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.72
Rot. Bonds4

About N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide

N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide (PubChem CID 3129789) has the molecular formula C16H12Cl2N2O2 and a molecular weight of 335.19 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide
PubChem CID3129789
Molecular FormulaC16H12Cl2N2O2
Molecular Weight335.19 g/mol
Exact Mass334.03
IUPAC NameN-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1cc(-c2nc3ccccc3o2)ccc1Cl
InChIInChI=1S/C16H12Cl2N2O2/c17-8-7-15(21)19-13-9-10(5-6-11(13)18)16-20-12-3-1-2-4-14(12)22-16/h1-6,9H,7-8H2,(H,19,21)
InChIKeyRFNXZXUQVGSBHL-UHFFFAOYSA-N
XLogP4.72
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-cyanoacetamide
CID 168522165
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 1160093
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]furan-2-carboxamide
CID 779025
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide
CID 4995674
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1115186
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1364375
3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol
CID 168596162
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-propan-2-yloxybenzamide
CID 3125092
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]hexanamide
CID 3874044
4-(1,3-benzoxazol-2-yl)-2-chlorobenzoyl chloride
CID 20556598
2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 23961409
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 3502962

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide?
The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide (CID 3129789) is N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide.
What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide?
The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide is O=C(CCCl)Nc1cc(-c2nc3ccccc3o2)ccc1Cl.
What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide?
The InChIKey is RFNXZXUQVGSBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2/c17-8-7-15(21)19-13-9-10(5-6-11(13)18)16-20-12-3-1-2-4-14(12)22-16/h1-6,9H,7-8H2,(H,19,21).
What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide?
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide has a molecular weight of 335.19 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-chloropropanamide is sourced from PubChem (CID 3129789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).