N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide

C23H21ClN2O4 — CID 71322404

IUPACN-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C23H21ClN2O4/c1-23(2,3)15-8-10-16(11-9-15)30-17-12-13-20(19(24)14-17)25-22(27)18-6-4-5-7-21(18)26(28)29/h4-14H,1-3H3,(H,25,27)
InChIKeyFMLSOBRTEVALLD-UHFFFAOYSA-N
MW424.88 g/mol
LogP6.59
Rot. Bonds5

About N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide

N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide (PubChem CID 71322404) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide
PubChem CID71322404
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC NameN-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide
SMILESCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C23H21ClN2O4/c1-23(2,3)15-8-10-16(11-9-15)30-17-12-13-20(19(24)14-17)25-22(27)18-6-4-5-7-21(18)26(28)29/h4-14H,1-3H3,(H,25,27)
InChIKeyFMLSOBRTEVALLD-UHFFFAOYSA-N
XLogP6.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.88
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 711434
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 26267184
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 17102287
2-chloro-N-(4-methoxy-2-nitrophenyl)benzamide
CID 3101364
methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
CID 12912620
2-chloro-N-(2-chloro-4-methylphenyl)-3-nitrobenzamide
CID 115930887
N-tert-butyl-2-[(2-nitrobenzoyl)amino]benzamide
CID 4264327
N-(4-bromo-2-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 17311397
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
N-(2-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250489
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide (CID 71322404) is N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide is CC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])c(Cl)c2)cc1.
What is the InChIKey of N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide?
The InChIKey is FMLSOBRTEVALLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-23(2,3)15-8-10-16(11-9-15)30-17-12-13-20(19(24)14-17)25-22(27)18-6-4-5-7-21(18)26(28)29/h4-14H,1-3H3,(H,25,27).
What are the key properties of N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide?
N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide has a molecular weight of 424.88 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-nitrobenzamide is sourced from PubChem (CID 71322404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).