4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide

C24H17ClN2O6 — CID 18847930

IUPAC4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H17ClN2O6/c1-2-32-16-10-7-14(8-11-16)22(28)23-21(17-5-3-4-6-20(17)33-23)26-24(29)15-9-12-18(25)19(13-15)27(30)31/h3-13H,2H2,1H3,(H,26,29)
InChIKeySXGRBYJTPRGONC-UHFFFAOYSA-N
MW464.86 g/mol
LogP5.88
Rot. Bonds7

About 4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide

4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide (PubChem CID 18847930) has the molecular formula C24H17ClN2O6 and a molecular weight of 464.86 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide
PubChem CID18847930
Molecular FormulaC24H17ClN2O6
Molecular Weight464.86 g/mol
Exact Mass464.08
IUPAC Name4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H17ClN2O6/c1-2-32-16-10-7-14(8-11-16)22(28)23-21(17-5-3-4-6-20(17)33-23)26-24(29)15-9-12-18(25)19(13-15)27(30)31/h3-13H,2H2,1H3,(H,26,29)
InChIKeySXGRBYJTPRGONC-UHFFFAOYSA-N
XLogP5.88
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.86
LogP ≤ 55.88
H-Bond Donors ≤ 51
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

N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-chloro-3-nitrobenzamide
CID 3445710
3,5-dichloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-4-methoxybenzamide
CID 18848197
N-(4-ethoxyphenyl)-3-[(3-nitrobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 16814634
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-3,5-dichloro-4-ethoxybenzamide
CID 3445856
2-bromo-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18847905
N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829831
4-chloro-N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829839
4-chloro-N'-[2-(4-ethoxyphenoxy)acetyl]-3-nitrobenzohydrazide
CID 19168126
N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-nitrophenoxy)acetamide
CID 1418905
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-4-nitrobenzamide
CID 1423526
N-[2-(4-bromobenzoyl)-1-benzofuran-3-yl]-4-butoxy-3,5-dichlorobenzamide
CID 18848193
3,5-dichloro-4-heptoxy-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18848189

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide (CID 18847930) is 4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide is CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide?
The InChIKey is SXGRBYJTPRGONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O6/c1-2-32-16-10-7-14(8-11-16)22(28)23-21(17-5-3-4-6-20(17)33-23)26-24(29)15-9-12-18(25)19(13-15)27(30)31/h3-13H,2H2,1H3,(H,26,29).
What are the key properties of 4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide?
4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide has a molecular weight of 464.86 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 18847930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).