4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide

C28H21FN2O7 — CID 3480513

IUPAC4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C28H21FN2O7/c1-36-24-11-19(12-25(16-24)37-2)27(32)17-3-5-18(6-4-17)28(33)30-21-13-22(31(34)35)15-26(14-21)38-23-9-7-20(29)8-10-23/h3-16H,1-2H3,(H,30,33)
InChIKeyKKHNPTQFPOSWDR-UHFFFAOYSA-N
MW516.48 g/mol
LogP6.03
Rot. Bonds9

About 4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide

4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide (PubChem CID 3480513) has the molecular formula C28H21FN2O7 and a molecular weight of 516.48 g/mol. Its IUPAC name is 4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide.

Molecular Properties

Compound Name4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide
PubChem CID3480513
Molecular FormulaC28H21FN2O7
Molecular Weight516.48 g/mol
Exact Mass516.13
IUPAC Name4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C28H21FN2O7/c1-36-24-11-19(12-25(16-24)37-2)27(32)17-3-5-18(6-4-17)28(33)30-21-13-22(31(34)35)15-26(14-21)38-23-9-7-20(29)8-10-23/h3-16H,1-2H3,(H,30,33)
InChIKeyKKHNPTQFPOSWDR-UHFFFAOYSA-N
XLogP6.03
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(3,5-dimethoxybenzoyl)-N-(3-nitro-5-phenylsulfanylphenyl)benzamide
CID 4037181
3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19514504
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508210
4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19479891
5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19453214
N-(3-nitro-5-phenoxyphenyl)pyridine-4-carboxamide
CID 4223458
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19452444
dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate
CID 168569970
5-[(2-methoxyphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19467582
4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19476986

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide?
The IUPAC name of 4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide (CID 3480513) is 4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide.
What is the SMILES notation for 4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide?
The canonical SMILES for 4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide is COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)cc2)c1.
What is the InChIKey of 4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide?
The InChIKey is KKHNPTQFPOSWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O7/c1-36-24-11-19(12-25(16-24)37-2)27(32)17-3-5-18(6-4-17)28(33)30-21-13-22(31(34)35)15-26(14-21)38-23-9-7-20(29)8-10-23/h3-16H,1-2H3,(H,30,33).
What are the key properties of 4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide?
4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide has a molecular weight of 516.48 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide is sourced from PubChem (CID 3480513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).