N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide

C16H11Cl2FN2O4 — CID 139226474

IUPACN-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide
SMILESO=C(Nc1cc(OC/C=C/Cl)c(Cl)cc1F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl2FN2O4/c17-6-3-7-25-15-9-13(12(19)8-11(15)18)20-16(22)10-4-1-2-5-14(10)21(23)24/h1-6,8-9H,7H2,(H,20,22)/b6-3+
InChIKeyGMTUTEMJDMGWGT-ZZXKWVIFSA-N
MW385.18 g/mol
LogP4.77
Rot. Bonds6

About N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide

N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide (PubChem CID 139226474) has the molecular formula C16H11Cl2FN2O4 and a molecular weight of 385.18 g/mol. Its IUPAC name is N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide
PubChem CID139226474
Molecular FormulaC16H11Cl2FN2O4
Molecular Weight385.18 g/mol
Exact Mass384.01
IUPAC NameN-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide
SMILESO=C(Nc1cc(OC/C=C/Cl)c(Cl)cc1F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11Cl2FN2O4/c17-6-3-7-25-15-9-13(12(19)8-11(15)18)20-16(22)10-4-1-2-5-14(10)21(23)24/h1-6,8-9H,7H2,(H,20,22)/b6-3+
InChIKeyGMTUTEMJDMGWGT-ZZXKWVIFSA-N
XLogP4.77
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 711434
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N-(2-fluoro-4-methylphenyl)-2-nitrobenzamide
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2-nitro-N-(2-nitro-4,5-dipropoxyphenyl)benzamide
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N-(4-chloro-2-fluorophenyl)-2-hydroxy-3-nitrobenzamide
CID 103875003
N-(5-chloro-4-nitro-2-phenylmethoxyphenyl)-2-fluorobenzamide
CID 9399573
4-chloro-2-[(2-nitrobenzoyl)amino]benzoic acid
CID 45436116
N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide
CID 3193321
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-[2-chloro-5-(propanoylamino)phenyl]-2-nitrobenzamide
CID 895181
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 26267184
2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide (CID 139226474) is N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide is O=C(Nc1cc(OC/C=C/Cl)c(Cl)cc1F)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide?
The InChIKey is GMTUTEMJDMGWGT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H11Cl2FN2O4/c17-6-3-7-25-15-9-13(12(19)8-11(15)18)20-16(22)10-4-1-2-5-14(10)21(23)24/h1-6,8-9H,7H2,(H,20,22)/b6-3+.
What are the key properties of N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide?
N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide has a molecular weight of 385.18 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-2-nitrobenzamide is sourced from PubChem (CID 139226474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).