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

C21H14ClN3O5 — CID 17092603

IUPAC2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
SMILESCOc1cccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)c1
InChIInChI=1S/C21H14ClN3O5/c1-29-15-4-2-3-12(9-15)21-24-18-10-13(5-8-19(18)30-21)23-20(26)16-11-14(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)
InChIKeyVPVRXJWBFHQZRO-UHFFFAOYSA-N
MW423.81 g/mol
LogP5.32
Rot. Bonds5

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

2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (PubChem CID 17092603) has the molecular formula C21H14ClN3O5 and a molecular weight of 423.81 g/mol. Its IUPAC name is 2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
PubChem CID17092603
Molecular FormulaC21H14ClN3O5
Molecular Weight423.81 g/mol
Exact Mass423.06
IUPAC Name2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
SMILESCOc1cccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)c1
InChIInChI=1S/C21H14ClN3O5/c1-29-15-4-2-3-12(9-15)21-24-18-10-13(5-8-19(18)30-21)23-20(26)16-11-14(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)
InChIKeyVPVRXJWBFHQZRO-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

N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
CID 1361481
2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
CID 2173634
2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 1370148
2-chloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23819434
2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17117135
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17092589
4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3970045
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
2-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3309852
2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 5217163
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-phenylfuran-2-carboxamide
CID 17092650
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide
CID 39380150

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (CID 17092603) is 2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide is COc1cccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)c1.
What is the InChIKey of 2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
The InChIKey is VPVRXJWBFHQZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O5/c1-29-15-4-2-3-12(9-15)21-24-18-10-13(5-8-19(18)30-21)23-20(26)16-11-14(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26).
What are the key properties of 2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-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 2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 17092603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).