[1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate

C23H38NO5P — CID 168720797

IUPAC[1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate
SMILESCCCCCCCCCc1ccccc1CCCCC(=O)N1CC(OP(=O)(O)O)C1
InChIInChI=1S/C23H38NO5P/c1-2-3-4-5-6-7-8-13-20-14-9-10-15-21(20)16-11-12-17-23(25)24-18-22(19-24)29-30(26,27)28/h9-10,14-15,22H,2-8,11-13,16-19H2,1H3,(H2,26,27,28)
InChIKeyFGPASSLDBAESSX-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.01
Rot. Bonds15

About [1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate

[1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate (PubChem CID 168720797) has the molecular formula C23H38NO5P and a molecular weight of 439.53 g/mol. Its IUPAC name is [1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate
PubChem CID168720797
Molecular FormulaC23H38NO5P
Molecular Weight439.53 g/mol
Exact Mass439.25
IUPAC Name[1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate
SMILESCCCCCCCCCc1ccccc1CCCCC(=O)N1CC(OP(=O)(O)O)C1
InChIInChI=1S/C23H38NO5P/c1-2-3-4-5-6-7-8-13-20-14-9-10-15-21(20)16-11-12-17-23(25)24-18-22(19-24)29-30(26,27)28/h9-10,14-15,22H,2-8,11-13,16-19H2,1H3,(H2,26,27,28)
InChIKeyFGPASSLDBAESSX-UHFFFAOYSA-N
XLogP5.01
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.01
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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Related Compounds

tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate
CID 156692939
[1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate
CID 156692809
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate
CID 156692816
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate?
The IUPAC name of [1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate (CID 168720797) is [1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate.
What is the SMILES notation for [1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate?
The canonical SMILES for [1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate is CCCCCCCCCc1ccccc1CCCCC(=O)N1CC(OP(=O)(O)O)C1.
What is the InChIKey of [1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate?
The InChIKey is FGPASSLDBAESSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38NO5P/c1-2-3-4-5-6-7-8-13-20-14-9-10-15-21(20)16-11-12-17-23(25)24-18-22(19-24)29-30(26,27)28/h9-10,14-15,22H,2-8,11-13,16-19H2,1H3,(H2,26,27,28).
What are the key properties of [1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate?
[1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate has a molecular weight of 439.53 g/mol, XLogP of 5.01, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate is sourced from PubChem (CID 168720797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).