3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide

C24H20Cl2N2O3 — CID 3117238

IUPAC3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1
InChIInChI=1S/C24H20Cl2N2O3/c1-2-3-11-30-18-6-4-5-15(12-18)23(29)27-17-8-10-22-21(14-17)28-24(31-22)19-13-16(25)7-9-20(19)26/h4-10,12-14H,2-3,11H2,1H3,(H,27,29)
InChIKeyKAVGKIYOCXNCEC-UHFFFAOYSA-N
MW455.34 g/mol
LogP7.23
Rot. Bonds7

About 3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide

3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 3117238) has the molecular formula C24H20Cl2N2O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is 3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
PubChem CID3117238
Molecular FormulaC24H20Cl2N2O3
Molecular Weight455.34 g/mol
Exact Mass454.09
IUPAC Name3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1
InChIInChI=1S/C24H20Cl2N2O3/c1-2-3-11-30-18-6-4-5-15(12-18)23(29)27-17-8-10-22-21(14-17)28-24(31-22)19-13-16(25)7-9-20(19)26/h4-10,12-14H,2-3,11H2,1H3,(H,27,29)
InChIKeyKAVGKIYOCXNCEC-UHFFFAOYSA-N
XLogP7.23
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 ≤ 57.23
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-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 21211496
N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
CID 43914788
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-propoxybenzamide
CID 17110524
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-ethylbenzamide
CID 3893327
N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamide
CID 23937296
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-propoxybenzamide
CID 2268437
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-propoxybenzamide
CID 23908646
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propoxybenzamide
CID 21213415
N-[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propoxybenzamide
CID 23739423
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-methoxybenzamide
CID 1361662
3-[(2R)-butan-2-yl]oxy-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]benzamide
CID 39365655
N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 23883624

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide (CID 3117238) is 3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide is CCCCOc1cccc(C(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1.
What is the InChIKey of 3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is KAVGKIYOCXNCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3/c1-2-3-11-30-18-6-4-5-15(12-18)23(29)27-17-8-10-22-21(14-17)28-24(31-22)19-13-16(25)7-9-20(19)26/h4-10,12-14H,2-3,11H2,1H3,(H,27,29).
What are the key properties of 3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide?
3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 455.34 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 3117238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).