N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide

C33H38F2N3O10P — CID 87567738

IUPACN-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CC(NC=O)(OCc2ccccc2)C(=O)NCCCOc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C33H38F2N3O10P/c1-4-47-49(44,48-5-2)33(34,35)28-15-12-25(13-16-28)21-32(37-23-39,46-22-26-10-7-6-8-11-26)31(41)36-18-9-19-45-30-17-14-27(24(3)40)20-29(30)38(42)43/h6-8,10-17,20,23H,4-5,9,18-19,21-22H2,1-3H3,(H,36,41)(H,37,39)
InChIKeyHIWWWFMFFYQVQS-UHFFFAOYSA-N
MW705.65 g/mol
LogP5.90
Rot. Bonds21

About N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide

N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide (PubChem CID 87567738) has the molecular formula C33H38F2N3O10P and a molecular weight of 705.65 g/mol. Its IUPAC name is N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide
PubChem CID87567738
Molecular FormulaC33H38F2N3O10P
Molecular Weight705.65 g/mol
Exact Mass705.23
IUPAC NameN-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CC(NC=O)(OCc2ccccc2)C(=O)NCCCOc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C33H38F2N3O10P/c1-4-47-49(44,48-5-2)33(34,35)28-15-12-25(13-16-28)21-32(37-23-39,46-22-26-10-7-6-8-11-26)31(41)36-18-9-19-45-30-17-14-27(24(3)40)20-29(30)38(42)43/h6-8,10-17,20,23H,4-5,9,18-19,21-22H2,1-3H3,(H,36,41)(H,37,39)
InChIKeyHIWWWFMFFYQVQS-UHFFFAOYSA-N
XLogP5.90
TPSA172.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.65
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
(E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate
CID 152758125
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide
CID 139793470
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126330033
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
CID 30099872
3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide
CID 9112726

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide?
The IUPAC name of N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide (CID 87567738) is N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide.
What is the SMILES notation for N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide?
The canonical SMILES for N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide is CCOP(=O)(OCC)C(F)(F)c1ccc(CC(NC=O)(OCc2ccccc2)C(=O)NCCCOc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide?
The InChIKey is HIWWWFMFFYQVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N3O10P/c1-4-47-49(44,48-5-2)33(34,35)28-15-12-25(13-16-28)21-32(37-23-39,46-22-26-10-7-6-8-11-26)31(41)36-18-9-19-45-30-17-14-27(24(3)40)20-29(30)38(42)43/h6-8,10-17,20,23H,4-5,9,18-19,21-22H2,1-3H3,(H,36,41)(H,37,39).
What are the key properties of N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide?
N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide has a molecular weight of 705.65 g/mol, XLogP of 5.90, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetyl-2-nitrophenoxy)propyl]-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-formamido-2-phenylmethoxypropanamide is sourced from PubChem (CID 87567738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).