2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide

C20H11ClFN3O4 — CID 1370148

IUPAC2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H11ClFN3O4/c21-16-7-6-14(25(27)28)10-15(16)19(26)23-13-5-8-18-17(9-13)24-20(29-18)11-1-3-12(22)4-2-11/h1-10H,(H,23,26)
InChIKeyURCGOVSHZAWRSG-UHFFFAOYSA-N
MW411.78 g/mol
LogP5.45
Rot. Bonds4

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

2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (PubChem CID 1370148) has the molecular formula C20H11ClFN3O4 and a molecular weight of 411.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
PubChem CID1370148
Molecular FormulaC20H11ClFN3O4
Molecular Weight411.78 g/mol
Exact Mass411.04
IUPAC Name2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
SMILESO=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H11ClFN3O4/c21-16-7-6-14(25(27)28)10-15(16)19(26)23-13-5-8-18-17(9-13)24-20(29-18)11-1-3-12(22)4-2-11/h1-10H,(H,23,26)
InChIKeyURCGOVSHZAWRSG-UHFFFAOYSA-N
XLogP5.45
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.78
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
CID 2173634
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
CID 1361481
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095630
2-chloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23819434
2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17092603
2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17117135
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenyl)acetamide
CID 10982042
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23095989
2,5-dichloro-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095801
2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 21214911
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-fluorobenzamide
CID 1338265
2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 2281911

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (CID 1370148) is 2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide is O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
The InChIKey is URCGOVSHZAWRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClFN3O4/c21-16-7-6-14(25(27)28)10-15(16)19(26)23-13-5-8-18-17(9-13)24-20(29-18)11-1-3-12(22)4-2-11/h1-10H,(H,23,26).
What are the key properties of 2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide has a molecular weight of 411.78 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 1370148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).