[(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium

C24H32NO4+ — CID 7814904

IUPAC[(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)C[C@H](O)COc2ccc(CCC(C)=O)cc2)cc1
InChIInChI=1S/C24H31NO4/c1-4-15-28-23-13-9-21(10-14-23)16-25(3)17-22(27)18-29-24-11-7-20(8-12-24)6-5-19(2)26/h4,7-14,22,27H,1,5-6,15-18H2,2-3H3/p+1/t22-/m0/s1
InChIKeyAERZPGPMSZKQKX-QFIPXVFZSA-O
MW398.52 g/mol
LogP2.23
Rot. Bonds13

About [(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium

[(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium (PubChem CID 7814904) has the molecular formula C24H32NO4+ and a molecular weight of 398.52 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
PubChem CID7814904
Molecular FormulaC24H32NO4+
Molecular Weight398.52 g/mol
Exact Mass398.23
IUPAC Name[(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH+](C)C[C@H](O)COc2ccc(CCC(C)=O)cc2)cc1
InChIInChI=1S/C24H31NO4/c1-4-15-28-23-13-9-21(10-14-23)16-25(3)17-22(27)18-29-24-11-7-20(8-12-24)6-5-19(2)26/h4,7-14,22,27H,1,5-6,15-18H2,2-3H3/p+1/t22-/m0/s1
InChIKeyAERZPGPMSZKQKX-QFIPXVFZSA-O
XLogP2.23
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-dipropylazanium
CID 2093135
4-[4-(3-ethoxy-2-hydroxypropoxy)phenyl]butan-2-one
CID 63932166
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168282
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
4-(4-but-3-enylphenyl)butan-2-one
CID 102388020
4-[4-[2-(2-fluorophenyl)-2-hydroxyethoxy]phenyl]butan-2-one
CID 110885738
(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
3-[(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 26482215
4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one
CID 51223278
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9168011
1-[4-(2-aminoethyl)phenoxy]pent-4-en-2-ol
CID 118016842
(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
CID 58583048

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The IUPAC name of [(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium (CID 7814904) is [(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The canonical SMILES for [(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium is C=CCOc1ccc(C[NH+](C)C[C@H](O)COc2ccc(CCC(C)=O)cc2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
The InChIKey is AERZPGPMSZKQKX-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H31NO4/c1-4-15-28-23-13-9-21(10-14-23)16-25(3)17-22(27)18-29-24-11-7-20(8-12-24)6-5-19(2)26/h4,7-14,22,27H,1,5-6,15-18H2,2-3H3/p+1/t22-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium?
[(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium has a molecular weight of 398.52 g/mol, XLogP of 2.23, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium is sourced from PubChem (CID 7814904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).