N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide

C26H15Cl2F2N3O5 — CID 19072689

IUPACN-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C26H15Cl2F2N3O5/c27-18-11-15(31-26(35)32-25(34)23-20(29)7-4-8-21(23)30)12-19(28)24(18)38-22-10-9-16(33(36)37)13-17(22)14-5-2-1-3-6-14/h1-13H,(H2,31,32,34,35)
InChIKeyFPISDESLKMCHFB-UHFFFAOYSA-N
MW558.32 g/mol
LogP7.60
Rot. Bonds6

About N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide

N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide (PubChem CID 19072689) has the molecular formula C26H15Cl2F2N3O5 and a molecular weight of 558.32 g/mol. Its IUPAC name is N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
PubChem CID19072689
Molecular FormulaC26H15Cl2F2N3O5
Molecular Weight558.32 g/mol
Exact Mass557.04
IUPAC NameN-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C26H15Cl2F2N3O5/c27-18-11-15(31-26(35)32-25(34)23-20(29)7-4-8-21(23)30)12-19(28)24(18)38-22-10-9-16(33(36)37)13-17(22)14-5-2-1-3-6-14/h1-13H,(H2,31,32,34,35)
InChIKeyFPISDESLKMCHFB-UHFFFAOYSA-N
XLogP7.60
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.32
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3,5-dichloro-4-(2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 70402586
4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid
CID 19072682
N-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-2,6-difluorobenzamide
CID 54288472
N-[[4-(4-chloronaphthalen-1-yl)oxy-3,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 13262079
2,6-difluoro-N-[(3-phenyl-4-phenylmethoxyphenyl)carbamoyl]benzamide
CID 134113957
N-[[5-chloro-2-methyl-4-(2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 19072665
N-[[2,5-dichloro-4-[(2-phenylphenyl)methoxy]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 70401584
2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide
CID 3036753
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
N-[(3-chloro-4-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276007
2,6-difluoro-N-(4-nitrophenyl)benzamide
CID 2841260
N-[[3-chloro-4-[1-(4-chlorophenyl)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 20524417

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide (CID 19072689) is N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide is O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2-c2ccccc2)c(Cl)c1.
What is the InChIKey of N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
The InChIKey is FPISDESLKMCHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl2F2N3O5/c27-18-11-15(31-26(35)32-25(34)23-20(29)7-4-8-21(23)30)12-19(28)24(18)38-22-10-9-16(33(36)37)13-17(22)14-5-2-1-3-6-14/h1-13H,(H2,31,32,34,35).
What are the key properties of N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide?
N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide has a molecular weight of 558.32 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide is sourced from PubChem (CID 19072689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).