4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide

C22H12Cl3NO3 — CID 4695361

IUPAC4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H12Cl3NO3/c23-16-10-18(25)19(11-17(16)24)26-21(27)13-7-5-12(6-8-13)15-9-14-3-1-2-4-20(14)29-22(15)28/h1-11H,(H,26,27)
InChIKeyCFWQXGPDLDVRCY-UHFFFAOYSA-N
MW444.70 g/mol
LogP6.67
Rot. Bonds3

About 4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide

4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide (PubChem CID 4695361) has the molecular formula C22H12Cl3NO3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide.

Molecular Properties

Compound Name4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
PubChem CID4695361
Molecular FormulaC22H12Cl3NO3
Molecular Weight444.70 g/mol
Exact Mass442.99
IUPAC Name4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H12Cl3NO3/c23-16-10-18(25)19(11-17(16)24)26-21(27)13-7-5-12(6-8-13)15-9-14-3-1-2-4-20(14)29-22(15)28/h1-11H,(H,26,27)
InChIKeyCFWQXGPDLDVRCY-UHFFFAOYSA-N
XLogP6.67
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-iodophenyl)-4-(2-oxochromen-3-yl)benzamide
CID 3978077
2-chloro-N-[3-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 4572798
N-(2-methoxyphenyl)-4-(2-oxochromen-3-yl)benzamide
CID 2958481
4-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4243574
N-(9,10-dioxoanthracen-1-yl)-4-(2-oxochromen-3-yl)benzamide
CID 3707397
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
4-(2-oxochromen-3-yl)-N-(2,4,6-trimethylphenyl)benzamide
CID 3893067
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide
CID 2001935
4-(2-oxochromen-3-yl)benzoate
CID 4249737
4-(2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 942201
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3356833
N-[2-methoxy-4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 2958483

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide?
The IUPAC name of 4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide (CID 4695361) is 4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide.
What is the SMILES notation for 4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide?
The canonical SMILES for 4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide is O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(-c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide?
The InChIKey is CFWQXGPDLDVRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3NO3/c23-16-10-18(25)19(11-17(16)24)26-21(27)13-7-5-12(6-8-13)15-9-14-3-1-2-4-20(14)29-22(15)28/h1-11H,(H,26,27).
What are the key properties of 4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide?
4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide has a molecular weight of 444.70 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide is sourced from PubChem (CID 4695361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).