N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide

C23H19ClN2O3 — CID 7325897

IUPACN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1Cl
InChIInChI=1S/C23H19ClN2O3/c1-3-28-20-11-10-15(12-17(20)24)22(27)25-19-13-16(9-8-14(19)2)23-26-18-6-4-5-7-21(18)29-23/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyQIUMYDLOCPUYOL-UHFFFAOYSA-N
MW406.87 g/mol
LogP6.11
Rot. Bonds5

About N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide

N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide (PubChem CID 7325897) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
PubChem CID7325897
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC NameN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1Cl
InChIInChI=1S/C23H19ClN2O3/c1-3-28-20-11-10-15(12-17(20)24)22(27)25-19-13-16(9-8-14(19)2)23-26-18-6-4-5-7-21(18)29-23/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeyQIUMYDLOCPUYOL-UHFFFAOYSA-N
XLogP6.11
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide?
The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide (CID 7325897) is N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide.
What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide?
The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1Cl.
What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide?
The InChIKey is QIUMYDLOCPUYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-3-28-20-11-10-15(12-17(20)24)22(27)25-19-13-16(9-8-14(19)2)23-26-18-6-4-5-7-21(18)29-23/h4-13H,3H2,1-2H3,(H,25,27).
What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide?
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide has a molecular weight of 406.87 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide is sourced from PubChem (CID 7325897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).