[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate

C25H20ClN3O6 — CID 46792749

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
SMILESO=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C25H20ClN3O6/c26-20-14-19(29(33)34)12-13-21(20)28-24(31)22(15-4-2-1-3-5-15)35-25(32)17-8-10-18(11-9-17)27-23(30)16-6-7-16/h1-5,8-14,16,22H,6-7H2,(H,27,30)(H,28,31)
InChIKeySYNZKLFERZGNOP-UHFFFAOYSA-N
MW493.90 g/mol
LogP5.13
Rot. Bonds8

About [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate (PubChem CID 46792749) has the molecular formula C25H20ClN3O6 and a molecular weight of 493.90 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
PubChem CID46792749
Molecular FormulaC25H20ClN3O6
Molecular Weight493.90 g/mol
Exact Mass493.10
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
SMILESO=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C25H20ClN3O6/c26-20-14-19(29(33)34)12-13-21(20)28-24(31)22(15-4-2-1-3-5-15)35-25(32)17-8-10-18(11-9-17)27-23(30)16-6-7-16/h1-5,8-14,16,22H,6-7H2,(H,27,30)(H,28,31)
InChIKeySYNZKLFERZGNOP-UHFFFAOYSA-N
XLogP5.13
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.90
LogP ≤ 55.13
H-Bond Donors ≤ 52
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

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
CID 24569584
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 46538590
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 43012393
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 98415695
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 55320838
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 55320929
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 42524006

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate (CID 46792749) is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate is O=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate?
The InChIKey is SYNZKLFERZGNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O6/c26-20-14-19(29(33)34)12-13-21(20)28-24(31)22(15-4-2-1-3-5-15)35-25(32)17-8-10-18(11-9-17)27-23(30)16-6-7-16/h1-5,8-14,16,22H,6-7H2,(H,27,30)(H,28,31).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate?
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate has a molecular weight of 493.90 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 46792749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).