N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide

C26H25ClN2O3 — CID 23739423

IUPACN-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1
InChIInChI=1S/C26H25ClN2O3/c1-4-13-31-20-9-5-17(6-10-20)25(30)28-19-8-11-22(27)21(15-19)26-29-23-14-18(16(2)3)7-12-24(23)32-26/h5-12,14-16H,4,13H2,1-3H3,(H,28,30)
InChIKeyDMLMRMCUTAEFKY-UHFFFAOYSA-N
MW448.95 g/mol
LogP7.31
Rot. Bonds7

About N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide

N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide (PubChem CID 23739423) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide
PubChem CID23739423
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC NameN-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1
InChIInChI=1S/C26H25ClN2O3/c1-4-13-31-20-9-5-17(6-10-20)25(30)28-19-8-11-22(27)21(15-19)26-29-23-14-18(16(2)3)7-12-24(23)32-26/h5-12,14-16H,4,13H2,1-3H3,(H,28,30)
InChIKeyDMLMRMCUTAEFKY-UHFFFAOYSA-N
XLogP7.31
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-ethoxybenzamide
CID 2275762
N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 21211496
N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
CID 17114066
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3125099
N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamide
CID 23937296
3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3117238
N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 23855856
4-propan-2-yl-N-(4-propoxyphenyl)benzamide
CID 17177442
N-(3,4-dichlorophenyl)-4-propoxybenzamide
CID 4938387
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-hexoxybenzamide
CID 4633917
N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2289137
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-ethylbenzamide
CID 3893327

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide?
The IUPAC name of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide (CID 23739423) is N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide.
What is the SMILES notation for N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide?
The canonical SMILES for N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1.
What is the InChIKey of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide?
The InChIKey is DMLMRMCUTAEFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-4-13-31-20-9-5-17(6-10-20)25(30)28-19-8-11-22(27)21(15-19)26-29-23-14-18(16(2)3)7-12-24(23)32-26/h5-12,14-16H,4,13H2,1-3H3,(H,28,30).
What are the key properties of N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide?
N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide has a molecular weight of 448.95 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide is sourced from PubChem (CID 23739423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).