4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide

C20H24NO5PS — CID 21454412

IUPAC4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide
SMILESCCOP(=O)(Oc1ccc(C(=O)c2ccc(C(N)=O)cc2)cc1)SCC(C)C
InChIInChI=1S/C20H24NO5PS/c1-4-25-27(24,28-13-14(2)3)26-18-11-9-16(10-12-18)19(22)15-5-7-17(8-6-15)20(21)23/h5-12,14H,4,13H2,1-3H3,(H2,21,23)
InChIKeyIKRPVPQNIZFWPG-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.93
Rot. Bonds10

About 4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide

4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide (PubChem CID 21454412) has the molecular formula C20H24NO5PS and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide.

Molecular Properties

Compound Name4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide
PubChem CID21454412
Molecular FormulaC20H24NO5PS
Molecular Weight421.46 g/mol
Exact Mass421.11
IUPAC Name4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide
SMILESCCOP(=O)(Oc1ccc(C(=O)c2ccc(C(N)=O)cc2)cc1)SCC(C)C
InChIInChI=1S/C20H24NO5PS/c1-4-25-27(24,28-13-14(2)3)26-18-11-9-16(10-12-18)19(22)15-5-7-17(8-6-15)20(21)23/h5-12,14H,4,13H2,1-3H3,(H2,21,23)
InChIKeyIKRPVPQNIZFWPG-UHFFFAOYSA-N
XLogP4.93
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[butan-2-ylsulfanyl(ethoxy)phosphoryl]oxybenzoyl]benzamide
CID 21454421
4-[ethoxy(ethyl)phosphoryl]oxybenzamide
CID 3057421
ethyl N-[1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]ethylideneamino]carbamate
CID 88711045
1-[4-[ethoxy(propylsulfanyl)phosphoryl]oxyphenyl]-N-methoxyethanimine
CID 88711008
4-(4-ethoxyphenyl)benzamide
CID 163572533
[(4-acetylphenoxy)-ethoxyphosphoryl]formic acid
CID 57190144
[4-[ethoxy(propylsulfanyl)phosphoryl]oxy-3-methylphenyl]-phenylmethanone
CID 54471577
benzamide;1,4-diethoxybenzene
CID 162120306
4-[2-[bis[(2S)-butan-2-yl]amino]-2-oxoethoxy]benzamide
CID 8566212
4-(3-amino-5-ethoxyphenoxy)benzamide
CID 80748930
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
4-(3-methylpentan-2-yl)benzamide
CID 126657369

Frequently Asked Questions

What is the IUPAC name of 4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide?
The IUPAC name of 4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide (CID 21454412) is 4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide.
What is the SMILES notation for 4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide?
The canonical SMILES for 4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide is CCOP(=O)(Oc1ccc(C(=O)c2ccc(C(N)=O)cc2)cc1)SCC(C)C.
What is the InChIKey of 4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide?
The InChIKey is IKRPVPQNIZFWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO5PS/c1-4-25-27(24,28-13-14(2)3)26-18-11-9-16(10-12-18)19(22)15-5-7-17(8-6-15)20(21)23/h5-12,14H,4,13H2,1-3H3,(H2,21,23).
What are the key properties of 4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide?
4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide has a molecular weight of 421.46 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[ethoxy(2-methylpropylsulfanyl)phosphoryl]oxybenzoyl]benzamide is sourced from PubChem (CID 21454412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).