N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide

C23H19ClN2O3 — CID 1365609

IUPACN-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1
InChIInChI=1S/C23H19ClN2O3/c1-2-28-19-5-3-4-16(13-19)23(27)25-18-10-11-21-20(14-18)26-22(29-21)12-15-6-8-17(24)9-7-15/h3-11,13-14H,2,12H2,1H3,(H,25,27)
InChIKeySZZQXRJHADWPAT-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.72
Rot. Bonds6

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

N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide (PubChem CID 1365609) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
PubChem CID1365609
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC NameN-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1
InChIInChI=1S/C23H19ClN2O3/c1-2-28-19-5-3-4-16(13-19)23(27)25-18-10-11-21-20(14-18)26-22(29-21)12-15-6-8-17(24)9-7-15/h3-11,13-14H,2,12H2,1H3,(H,25,27)
InChIKeySZZQXRJHADWPAT-UHFFFAOYSA-N
XLogP5.72
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-ethoxybenzamide
CID 54858068
N-[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3-ethoxybenzamide
CID 54858052
3-chloro-4-ethoxy-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54858294
3-ethoxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127526
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]pyridine-3-carboxamide
CID 54858852
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 3400845
N-(2-benzyl-1,3-benzoxazol-5-yl)-4-butoxybenzamide
CID 17163160
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylacetamide
CID 3013306
3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3117238
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859397
N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 21211496
N-(2-benzyl-1,3-benzoxazol-5-yl)-4-(2-methylpropoxy)benzamide
CID 17163233

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide (CID 1365609) is N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide is CCOc1cccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide?
The InChIKey is SZZQXRJHADWPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-2-28-19-5-3-4-16(13-19)23(27)25-18-10-11-21-20(14-18)26-22(29-21)12-15-6-8-17(24)9-7-15/h3-11,13-14H,2,12H2,1H3,(H,25,27).
What are the key properties of N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide?
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide has a molecular weight of 406.87 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-3-ethoxybenzamide is sourced from PubChem (CID 1365609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).