4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide

C25H34NO7PS — CID 142186180

IUPAC4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
SMILESCOc1cc(COCCCOc2ccc(SP(C)(=O)C3(C(N)=O)CCOCC3)cc2)cc(OC)c1
InChIInChI=1S/C25H34NO7PS/c1-29-21-15-19(16-22(17-21)30-2)18-32-11-4-12-33-20-5-7-23(8-6-20)35-34(3,28)25(24(26)27)9-13-31-14-10-25/h5-8,15-17H,4,9-14,18H2,1-3H3,(H2,26,27)
InChIKeyQVOZDKJQCWPDPZ-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.72
Rot. Bonds13

About 4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide

4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide (PubChem CID 142186180) has the molecular formula C25H34NO7PS and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
PubChem CID142186180
Molecular FormulaC25H34NO7PS
Molecular Weight523.59 g/mol
Exact Mass523.18
IUPAC Name4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
SMILESCOc1cc(COCCCOc2ccc(SP(C)(=O)C3(C(N)=O)CCOCC3)cc2)cc(OC)c1
InChIInChI=1S/C25H34NO7PS/c1-29-21-15-19(16-22(17-21)30-2)18-32-11-4-12-33-20-5-7-23(8-6-20)35-34(3,28)25(24(26)27)9-13-31-14-10-25/h5-8,15-17H,4,9-14,18H2,1-3H3,(H2,26,27)
InChIKeyQVOZDKJQCWPDPZ-UHFFFAOYSA-N
XLogP4.72
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[[4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185869
4-[methyl-[4-[2-(3-pyridin-4-ylphenyl)ethoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
CID 142895658
4-[methyl-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]sulfanylphosphoryl]oxane-4-carboxamide
CID 142186300
4-[[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142185876
4-[[4-[3-[(4-cyclohepta-1,4,6-trien-1-ylbenzoyl)amino]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide
CID 142186420
4-(4-methoxyanilino)oxane-4-carboxamide
CID 54889147
1-amino-N-[3-[(4-methoxyphenyl)methoxy]propyl]cyclohexane-1-carboxamide
CID 119316937
(3,5-dimethoxyphenyl)-(4-ethoxyoxan-4-yl)methanone
CID 116748922
[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl N-tert-butyl-N-cyclopropylcarbamate
CID 140704596
N-(4-butoxyphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100686987
(4-methoxyphenyl)methyl 4-aminooxane-4-carboxylate
CID 115292702
4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]oxane-4-carboxamide
CID 119119363

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The IUPAC name of 4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide (CID 142186180) is 4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The canonical SMILES for 4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide is COc1cc(COCCCOc2ccc(SP(C)(=O)C3(C(N)=O)CCOCC3)cc2)cc(OC)c1.
What is the InChIKey of 4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
The InChIKey is QVOZDKJQCWPDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34NO7PS/c1-29-21-15-19(16-22(17-21)30-2)18-32-11-4-12-33-20-5-7-23(8-6-20)35-34(3,28)25(24(26)27)9-13-31-14-10-25/h5-8,15-17H,4,9-14,18H2,1-3H3,(H2,26,27).
What are the key properties of 4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide?
4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[(3,5-dimethoxyphenyl)methoxy]propoxy]phenyl]sulfanyl-methylphosphoryl]oxane-4-carboxamide is sourced from PubChem (CID 142186180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).