N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide

C32H40F2NO5P — CID 24824364

IUPACN-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3cccc(C(F)(F)P(=O)(OCC)OCC)c3)cc2)cc1
InChIInChI=1S/C32H40F2NO5P/c1-4-7-8-9-10-11-23-38-30-21-19-26(20-22-30)25-15-17-27(18-16-25)31(36)35-29-14-12-13-28(24-29)32(33,34)41(37,39-5-2)40-6-3/h12-22,24H,4-11,23H2,1-3H3,(H,35,36)
InChIKeyPFIPRZRQXHTJHG-UHFFFAOYSA-N
MW587.64 g/mol
LogP9.66
Rot. Bonds17

About N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide

N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide (PubChem CID 24824364) has the molecular formula C32H40F2NO5P and a molecular weight of 587.64 g/mol. Its IUPAC name is N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide
PubChem CID24824364
Molecular FormulaC32H40F2NO5P
Molecular Weight587.64 g/mol
Exact Mass587.26
IUPAC NameN-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3cccc(C(F)(F)P(=O)(OCC)OCC)c3)cc2)cc1
InChIInChI=1S/C32H40F2NO5P/c1-4-7-8-9-10-11-23-38-30-21-19-26(20-22-30)25-15-17-27(18-16-25)31(36)35-29-14-12-13-28(24-29)32(33,34)41(37,39-5-2)40-6-3/h12-22,24H,4-11,23H2,1-3H3,(H,35,36)
InChIKeyPFIPRZRQXHTJHG-UHFFFAOYSA-N
XLogP9.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[(4-hexoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167860
diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate
CID 24822338
N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide
CID 24823496
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887334
3-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878275
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
N-(3-heptoxyphenyl)-4-methylbenzamide
CID 17138098

Frequently Asked Questions

What is the IUPAC name of N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide?
The IUPAC name of N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide (CID 24824364) is N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide.
What is the SMILES notation for N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide?
The canonical SMILES for N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide is CCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3cccc(C(F)(F)P(=O)(OCC)OCC)c3)cc2)cc1.
What is the InChIKey of N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide?
The InChIKey is PFIPRZRQXHTJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2NO5P/c1-4-7-8-9-10-11-23-38-30-21-19-26(20-22-30)25-15-17-27(18-16-25)31(36)35-29-14-12-13-28(24-29)32(33,34)41(37,39-5-2)40-6-3/h12-22,24H,4-11,23H2,1-3H3,(H,35,36).
What are the key properties of N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide?
N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide has a molecular weight of 587.64 g/mol, XLogP of 9.66, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide is sourced from PubChem (CID 24824364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).