2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide

C23H20ClN3O5 — CID 55972675

IUPAC2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
SMILESCC(C)Oc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C23H20ClN3O5/c1-14(2)32-17-10-7-15(8-11-17)25-23(29)19-5-3-4-6-21(19)26-22(28)18-12-9-16(27(30)31)13-20(18)24/h3-14H,1-2H3,(H,25,29)(H,26,28)
InChIKeyVMTHVLCOOHGLDQ-UHFFFAOYSA-N
MW453.88 g/mol
LogP5.54
Rot. Bonds7

About 2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide

2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide (PubChem CID 55972675) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
PubChem CID55972675
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
SMILESCC(C)Oc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C23H20ClN3O5/c1-14(2)32-17-10-7-15(8-11-17)25-23(29)19-5-3-4-6-21(19)26-22(28)18-12-9-16(27(30)31)13-20(18)24/h3-14H,1-2H3,(H,25,29)(H,26,28)
InChIKeyVMTHVLCOOHGLDQ-UHFFFAOYSA-N
XLogP5.54
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.88
LogP ≤ 55.54
H-Bond Donors ≤ 52
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-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
CID 30898786
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
CID 100803493
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
CID 112766127
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
4-chloro-2-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 19173715
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide
CID 23737728
2-chloro-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-nitrobenzohydrazide
CID 9091707
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide (CID 55972675) is 2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide is CC(C)Oc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide?
The InChIKey is VMTHVLCOOHGLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-14(2)32-17-10-7-15(8-11-17)25-23(29)19-5-3-4-6-21(19)26-22(28)18-12-9-16(27(30)31)13-20(18)24/h3-14H,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide?
2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide has a molecular weight of 453.88 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 55972675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).