[1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate

C24H38NO5P — CID 156692809

IUPAC[1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate
SMILESO=C(CCCCCCCCc1ccc(C2CCCCC2)cc1)N1CC(OP(=O)(O)O)C1
InChIInChI=1S/C24H38NO5P/c26-24(25-18-23(19-25)30-31(27,28)29)13-9-4-2-1-3-6-10-20-14-16-22(17-15-20)21-11-7-5-8-12-21/h14-17,21,23H,1-13,18-19H2,(H2,27,28,29)
InChIKeyIUZSDBVHHNHFRP-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.33
Rot. Bonds12

About [1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate

[1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate (PubChem CID 156692809) has the molecular formula C24H38NO5P and a molecular weight of 451.54 g/mol. Its IUPAC name is [1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate
PubChem CID156692809
Molecular FormulaC24H38NO5P
Molecular Weight451.54 g/mol
Exact Mass451.25
IUPAC Name[1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate
SMILESO=C(CCCCCCCCc1ccc(C2CCCCC2)cc1)N1CC(OP(=O)(O)O)C1
InChIInChI=1S/C24H38NO5P/c26-24(25-18-23(19-25)30-31(27,28)29)13-9-4-2-1-3-6-10-20-14-16-22(17-15-20)21-11-7-5-8-12-21/h14-17,21,23H,1-13,18-19H2,(H2,27,28,29)
InChIKeyIUZSDBVHHNHFRP-UHFFFAOYSA-N
XLogP5.33
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate?
The IUPAC name of [1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate (CID 156692809) is [1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate.
What is the SMILES notation for [1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate?
The canonical SMILES for [1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate is O=C(CCCCCCCCc1ccc(C2CCCCC2)cc1)N1CC(OP(=O)(O)O)C1.
What is the InChIKey of [1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate?
The InChIKey is IUZSDBVHHNHFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38NO5P/c26-24(25-18-23(19-25)30-31(27,28)29)13-9-4-2-1-3-6-10-20-14-16-22(17-15-20)21-11-7-5-8-12-21/h14-17,21,23H,1-13,18-19H2,(H2,27,28,29).
What are the key properties of [1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate?
[1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate has a molecular weight of 451.54 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate is sourced from PubChem (CID 156692809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).