N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide

C22H18F2N2O6 — CID 56946834

IUPACN-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C22H18F2N2O6/c1-30-19-9-14(10-20(31-2)21(19)32-3)22(27)25-17-5-4-12(8-18(17)26(28)29)13-6-15(23)11-16(24)7-13/h4-11H,1-3H3,(H,25,27)
InChIKeyUCSAAECBPXPZFV-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.82
Rot. Bonds7

About N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide

N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide (PubChem CID 56946834) has the molecular formula C22H18F2N2O6 and a molecular weight of 444.39 g/mol. Its IUPAC name is N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
PubChem CID56946834
Molecular FormulaC22H18F2N2O6
Molecular Weight444.39 g/mol
Exact Mass444.11
IUPAC NameN-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C22H18F2N2O6/c1-30-19-9-14(10-20(31-2)21(19)32-3)22(27)25-17-5-4-12(8-18(17)26(28)29)13-6-15(23)11-16(24)7-13/h4-11H,1-3H3,(H,25,27)
InChIKeyUCSAAECBPXPZFV-UHFFFAOYSA-N
XLogP4.82
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.82
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-(3-acetylphenyl)-3,4,5-trimethoxybenzamide
CID 692750
N-(9H-Fluoren-2-YL)-3,4,5-trimethoxybenzamide
CID 1273134
N-(3-ethylphenyl)-3,4,5-trimethoxybenzamide
CID 897201
3,4,5-trimethoxy-N-(2-piperidin-1-ylphenyl)benzamide
CID 2803242
3-Cyclopentyloxy-4-methoxy-N-(2-nitro-phenyl)-benzamide
CID 10089597
N-[4-(3-acetylphenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
CID 56945196
3,4,5-trimethoxy-N-[4-(3-nitrophenyl)phenyl]benzamide
CID 56945198
3,4,5-trimethoxy-N-(2-nitro-5-phenylphenyl)benzamide
CID 56946831
N-[4-(1,3-benzodioxol-5-yl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
CID 56946835
N-[5-carbamoyl-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]phenyl]-3,4,5-trimethoxybenzamide
CID 122187958
(E)-N-(2-aminophenyl)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]prop-2-enamide
CID 164618780
N-(4-anilinophenyl)-3,4,5-trimethoxybenzamide
CID 2903122

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide (CID 56946834) is N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is UCSAAECBPXPZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O6/c1-30-19-9-14(10-20(31-2)21(19)32-3)22(27)25-17-5-4-12(8-18(17)26(28)29)13-6-15(23)11-16(24)7-13/h4-11H,1-3H3,(H,25,27).
What are the key properties of N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide?
N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 444.39 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 56946834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).