3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide

C20H22Cl2N2O4 — CID 18848538

IUPAC3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide
SMILESCCCCCCCOc1c(Cl)cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O4/c1-2-3-4-5-6-10-28-19-17(21)11-14(12-18(19)22)20(25)23-15-8-7-9-16(13-15)24(26)27/h7-9,11-13H,2-6,10H2,1H3,(H,23,25)
InChIKeyVSMNMQUGFIGTMR-UHFFFAOYSA-N
MW425.31 g/mol
LogP6.50
Rot. Bonds10

About 3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide

3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide (PubChem CID 18848538) has the molecular formula C20H22Cl2N2O4 and a molecular weight of 425.31 g/mol. Its IUPAC name is 3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide
PubChem CID18848538
Molecular FormulaC20H22Cl2N2O4
Molecular Weight425.31 g/mol
Exact Mass424.10
IUPAC Name3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide
SMILESCCCCCCCOc1c(Cl)cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O4/c1-2-3-4-5-6-10-28-19-17(21)11-14(12-18(19)22)20(25)23-15-8-7-9-16(13-15)24(26)27/h7-9,11-13H,2-6,10H2,1H3,(H,23,25)
InChIKeyVSMNMQUGFIGTMR-UHFFFAOYSA-N
XLogP6.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.31
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3,5-dichloro-N-(3-chlorophenyl)-4-heptoxybenzamide
CID 18848533
3,5-dichloro-4-hexoxy-N-(2-nitrophenyl)benzamide
CID 18848461
3,5-dichloro-N-(4-chlorophenyl)-4-heptoxybenzamide
CID 18848534
4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 18848350
N-(4-acetamidophenyl)-3,5-dichloro-4-pentoxybenzamide
CID 18848410
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
3,5-dichloro-4-ethoxy-N-(4-nitrophenyl)benzamide
CID 2934653
4-butoxy-3,5-dichloro-N-(3,4-dichlorophenyl)benzamide
CID 18848325
N-(4-dihexoxyphosphorylphenyl)-3-nitrobenzamide
CID 54441476
3,5-dichloro-4-pentoxy-N-(4-sulfamoylphenyl)benzamide
CID 18848400
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
3,5-dichloro-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 18848899

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide?
The IUPAC name of 3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide (CID 18848538) is 3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide is CCCCCCCOc1c(Cl)cc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide?
The InChIKey is VSMNMQUGFIGTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4/c1-2-3-4-5-6-10-28-19-17(21)11-14(12-18(19)22)20(25)23-15-8-7-9-16(13-15)24(26)27/h7-9,11-13H,2-6,10H2,1H3,(H,23,25).
What are the key properties of 3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide?
3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide has a molecular weight of 425.31 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-heptoxy-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 18848538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).