2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide

C22H12Cl2N2O5 — CID 2229836

IUPAC2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H12Cl2N2O5/c23-18-10-13(25-21(27)16-8-6-14(26(29)30)11-19(16)24)5-7-15(18)17-9-12-3-1-2-4-20(12)31-22(17)28/h1-11H,(H,25,27)
InChIKeyQTKKFMGDIAHDOK-UHFFFAOYSA-N
MW455.25 g/mol
LogP5.93
Rot. Bonds4

About 2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide

2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide (PubChem CID 2229836) has the molecular formula C22H12Cl2N2O5 and a molecular weight of 455.25 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide
PubChem CID2229836
Molecular FormulaC22H12Cl2N2O5
Molecular Weight455.25 g/mol
Exact Mass454.01
IUPAC Name2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H12Cl2N2O5/c23-18-10-13(25-21(27)16-8-6-14(26(29)30)11-19(16)24)5-7-15(18)17-9-12-3-1-2-4-20(12)31-22(17)28/h1-11H,(H,25,27)
InChIKeyQTKKFMGDIAHDOK-UHFFFAOYSA-N
XLogP5.93
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.25
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3915161
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3356833
N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide
CID 3814558
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 3440474
N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 1111848
N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide
CID 2959675
3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 2222008
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide
CID 17163184
N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 2984352
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-chloro-4-nitrobenzamide
CID 9194067
N-[3-[(2-chlorobenzoyl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 5346060
2-chloro-N-[3-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 4572798

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide (CID 2229836) is 2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide is O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide?
The InChIKey is QTKKFMGDIAHDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2N2O5/c23-18-10-13(25-21(27)16-8-6-14(26(29)30)11-19(16)24)5-7-15(18)17-9-12-3-1-2-4-20(12)31-22(17)28/h1-11H,(H,25,27).
What are the key properties of 2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide?
2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide has a molecular weight of 455.25 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 2229836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).