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

C21H14ClN3O5 — CID 1101614

IUPACN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14ClN3O5/c1-29-19-8-4-13(10-17(19)25(27)28)20(26)23-15-6-2-12(3-7-15)21-24-16-11-14(22)5-9-18(16)30-21/h2-11H,1H3,(H,23,26)
InChIKeyLXXQLWKKAIMZJP-UHFFFAOYSA-N
MW423.81 g/mol
LogP5.32
Rot. Bonds5

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

N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 1101614) has the molecular formula C21H14ClN3O5 and a molecular weight of 423.81 g/mol. Its IUPAC name is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID1101614
Molecular FormulaC21H14ClN3O5
Molecular Weight423.81 g/mol
Exact Mass423.06
IUPAC NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14ClN3O5/c1-29-19-8-4-13(10-17(19)25(27)28)20(26)23-15-6-2-12(3-7-15)21-24-16-11-14(22)5-9-18(16)30-21/h2-11H,1H3,(H,23,26)
InChIKeyLXXQLWKKAIMZJP-UHFFFAOYSA-N
XLogP5.32
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.81
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 3399143
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2297835
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336937
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1215762
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide
CID 3321295
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1049579
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide
CID 55620071
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-fluorobenzamide
CID 1205346
5-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1367150

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide (CID 1101614) is N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is LXXQLWKKAIMZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O5/c1-29-19-8-4-13(10-17(19)25(27)28)20(26)23-15-6-2-12(3-7-15)21-24-16-11-14(22)5-9-18(16)30-21/h2-11H,1H3,(H,23,26).
What are the key properties of N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 423.81 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1101614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).