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

C21H14ClN3O5 — CID 3970045

IUPAC4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc2oc(-c3cccc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C21H14ClN3O5/c1-29-15-6-8-19-17(11-15)24-21(30-19)13-3-2-4-14(9-13)23-20(26)12-5-7-16(22)18(10-12)25(27)28/h2-11H,1H3,(H,23,26)
InChIKeyWCEHBGZHJSKDMJ-UHFFFAOYSA-N
MW423.81 g/mol
LogP5.32
Rot. Bonds5

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

4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide (PubChem CID 3970045) has the molecular formula C21H14ClN3O5 and a molecular weight of 423.81 g/mol. Its IUPAC name is 4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
PubChem CID3970045
Molecular FormulaC21H14ClN3O5
Molecular Weight423.81 g/mol
Exact Mass423.06
IUPAC Name4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc2oc(-c3cccc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C21H14ClN3O5/c1-29-15-6-8-19-17(11-15)24-21(30-19)13-3-2-4-14(9-13)23-20(26)12-5-7-16(22)18(10-12)25(27)28/h2-11H,1H3,(H,23,26)
InChIKeyWCEHBGZHJSKDMJ-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-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 4665629
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 953822
2-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3309852
4-chloro-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 1363694
2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17092603
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2297835
3,4-dichloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1338100
3-chloro-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4672892
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164
4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 2286305
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide (CID 3970045) is 4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide is COc1ccc2oc(-c3cccc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)nc2c1.
What is the InChIKey of 4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
The InChIKey is WCEHBGZHJSKDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O5/c1-29-15-6-8-19-17(11-15)24-21(30-19)13-3-2-4-14(9-13)23-20(26)12-5-7-16(22)18(10-12)25(27)28/h2-11H,1H3,(H,23,26).
What are the key properties of 4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-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 4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 3970045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).