N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide

C32H40F2NO5P — CID 24823496

IUPACN-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)N(C)c3cccc(C(F)(F)P(=O)(OC)OCC)c3)cc2)cc1
InChIInChI=1S/C32H40F2NO5P/c1-5-7-8-9-10-11-23-39-30-21-19-26(20-22-30)25-15-17-27(18-16-25)31(36)35(3)29-14-12-13-28(24-29)32(33,34)41(37,38-4)40-6-2/h12-22,24H,5-11,23H2,1-4H3
InChIKeyDJOKTRANTHGTTC-UHFFFAOYSA-N
MW587.64 g/mol
LogP9.29
Rot. Bonds16

About N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide

N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide (PubChem CID 24823496) has the molecular formula C32H40F2NO5P and a molecular weight of 587.64 g/mol. Its IUPAC name is N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide
PubChem CID24823496
Molecular FormulaC32H40F2NO5P
Molecular Weight587.64 g/mol
Exact Mass587.26
IUPAC NameN-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)N(C)c3cccc(C(F)(F)P(=O)(OC)OCC)c3)cc2)cc1
InChIInChI=1S/C32H40F2NO5P/c1-5-7-8-9-10-11-23-39-30-21-19-26(20-22-30)25-15-17-27(18-16-25)31(36)35(3)29-14-12-13-28(24-29)32(33,34)41(37,38-4)40-6-2/h12-22,24H,5-11,23H2,1-4H3
InChIKeyDJOKTRANTHGTTC-UHFFFAOYSA-N
XLogP9.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 59.29
H-Bond Donors ≤ 50
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

N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide
CID 24824364
N-(2-methoxyphenyl)-N-methyl-4-pentoxybenzamide
CID 52701059
diethyl [4-[[4-(4-octoxyphenyl)benzoyl]amino]phenyl] phosphate
CID 24822338
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
CID 101162550
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
4-butoxy-N,N-diphenylbenzamide;4-methoxy-N,N-diphenylbenzamide
CID 157213246
3-[(4-hexoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167860
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide?
The IUPAC name of N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide (CID 24823496) is N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide.
What is the SMILES notation for N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide?
The canonical SMILES for N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide is CCCCCCCCOc1ccc(-c2ccc(C(=O)N(C)c3cccc(C(F)(F)P(=O)(OC)OCC)c3)cc2)cc1.
What is the InChIKey of N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide?
The InChIKey is DJOKTRANTHGTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2NO5P/c1-5-7-8-9-10-11-23-39-30-21-19-26(20-22-30)25-15-17-27(18-16-25)31(36)35(3)29-14-12-13-28(24-29)32(33,34)41(37,38-4)40-6-2/h12-22,24H,5-11,23H2,1-4H3.
What are the key properties of N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide?
N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide has a molecular weight of 587.64 g/mol, XLogP of 9.29, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethoxy(methoxy)phosphoryl]-difluoromethyl]phenyl]-N-methyl-4-(4-octoxyphenyl)benzamide is sourced from PubChem (CID 24823496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).