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

C21H13Cl2N3O5 — CID 1215762

IUPACN-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H13Cl2N3O5/c1-30-18-7-5-11(9-16(18)26(28)29)20(27)24-12-6-8-17-15(10-12)25-21(31-17)13-3-2-4-14(22)19(13)23/h2-10H,1H3,(H,24,27)
InChIKeySTAYJTWSYJVNEH-UHFFFAOYSA-N
MW458.26 g/mol
LogP5.97
Rot. Bonds5

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

N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 1215762) has the molecular formula C21H13Cl2N3O5 and a molecular weight of 458.26 g/mol. Its IUPAC name is N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
PubChem CID1215762
Molecular FormulaC21H13Cl2N3O5
Molecular Weight458.26 g/mol
Exact Mass457.02
IUPAC NameN-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H13Cl2N3O5/c1-30-18-7-5-11(9-16(18)26(28)29)20(27)24-12-6-8-17-15(10-12)25-21(31-17)13-3-2-4-14(22)19(13)23/h2-10H,1H3,(H,24,27)
InChIKeySTAYJTWSYJVNEH-UHFFFAOYSA-N
XLogP5.97
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.26
LogP ≤ 55.97
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-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-methoxybenzamide
CID 1361662
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2297835
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-3-nitrobenzamide
CID 1334164
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1101614
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide
CID 55620071
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 3399143
5-(2,3-dichlorophenyl)-N-(4-methoxy-3-nitrophenyl)furan-2-carboxamide
CID 1422030
4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3970045
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 2235080
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117215

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide (CID 1215762) is N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is STAYJTWSYJVNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O5/c1-30-18-7-5-11(9-16(18)26(28)29)20(27)24-12-6-8-17-15(10-12)25-21(31-17)13-3-2-4-14(22)19(13)23/h2-10H,1H3,(H,24,27).
What are the key properties of N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide?
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 458.26 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1215762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).