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

C24H21ClN4O4 — CID 23095989

IUPAC2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
SMILESCCN(CC)c1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)ccc3o2)cc1
InChIInChI=1S/C24H21ClN4O4/c1-3-28(4-2)17-8-5-15(6-9-17)24-27-21-13-16(7-12-22(21)33-24)26-23(30)19-11-10-18(29(31)32)14-20(19)25/h5-14H,3-4H2,1-2H3,(H,26,30)
InChIKeyNOKFBLOHMCTGNQ-UHFFFAOYSA-N
MW464.91 g/mol
LogP6.15
Rot. Bonds7

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

2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide (PubChem CID 23095989) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
PubChem CID23095989
Molecular FormulaC24H21ClN4O4
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC Name2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
SMILESCCN(CC)c1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)ccc3o2)cc1
InChIInChI=1S/C24H21ClN4O4/c1-3-28(4-2)17-8-5-15(6-9-17)24-27-21-13-16(7-12-22(21)33-24)26-23(30)19-11-10-18(29(31)32)14-20(19)25/h5-14H,3-4H2,1-2H3,(H,26,30)
InChIKeyNOKFBLOHMCTGNQ-UHFFFAOYSA-N
XLogP6.15
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'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-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 22777282
2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 2281911
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
2-chloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23819434
2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 1370148
N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-methylbenzamide
CID 19630862
N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide
CID 3116207
2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
CID 30898786
2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
CID 2173634
2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 21212625
4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide
CID 17163184

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide (CID 23095989) is 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide is CCN(CC)c1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)ccc3o2)cc1.
What is the InChIKey of 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
The InChIKey is NOKFBLOHMCTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c1-3-28(4-2)17-8-5-15(6-9-17)24-27-21-13-16(7-12-22(21)33-24)26-23(30)19-11-10-18(29(31)32)14-20(19)25/h5-14H,3-4H2,1-2H3,(H,26,30).
What are the key properties of 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide?
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide has a molecular weight of 464.91 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 23095989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).