N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide

C24H14ClN3O4 — CID 39380150

IUPACN-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C24H14ClN3O4/c25-20-10-9-17(28(30)31)13-19(20)23(29)26-16-6-3-5-15(12-16)24-27-22-18-7-2-1-4-14(18)8-11-21(22)32-24/h1-13H,(H,26,29)
InChIKeyQQXJGYLJTLRISH-UHFFFAOYSA-N
MW443.85 g/mol
LogP6.46
Rot. Bonds4

About N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide

N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide (PubChem CID 39380150) has the molecular formula C24H14ClN3O4 and a molecular weight of 443.85 g/mol. Its IUPAC name is N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide
PubChem CID39380150
Molecular FormulaC24H14ClN3O4
Molecular Weight443.85 g/mol
Exact Mass443.07
IUPAC NameN-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide
SMILESO=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C24H14ClN3O4/c25-20-10-9-17(28(30)31)13-19(20)23(29)26-16-6-3-5-15(12-16)24-27-22-18-7-2-1-4-14(18)8-11-21(22)32-24/h1-13H,(H,26,29)
InChIKeyQQXJGYLJTLRISH-UHFFFAOYSA-N
XLogP6.46
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.85
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzo[e][1,3]benzoxazol-2-ylphenyl)-2,5-dichlorobenzamide
CID 39380118
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)naphthalene-1-carboxamide
CID 3314222
2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
CID 2173634
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-chlorobenzamide
CID 40619533
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-3,5-dichloro-2-methoxybenzamide
CID 39380434
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
CID 1361481
2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17092603
2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
CID 3677894
2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17117135
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methoxybenzamide
CID 1047424
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)pyridine-3-carboxamide
CID 5109367
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 5038968

Frequently Asked Questions

What is the IUPAC name of N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide?
The IUPAC name of N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide (CID 39380150) is N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide is O=C(Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide?
The InChIKey is QQXJGYLJTLRISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClN3O4/c25-20-10-9-17(28(30)31)13-19(20)23(29)26-16-6-3-5-15(12-16)24-27-22-18-7-2-1-4-14(18)8-11-21(22)32-24/h1-13H,(H,26,29).
What are the key properties of N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide?
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide has a molecular weight of 443.85 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 39380150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).