(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol

C26H29N2O4+ — CID 100798749

IUPAC(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(C[N+]2(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CCCC2)cc1
InChIInChI=1S/C26H29N2O4/c29-25(20-32-26-14-10-23(11-15-26)22-6-2-1-3-7-22)19-28(16-4-5-17-28)18-21-8-12-24(13-9-21)27(30)31/h1-3,6-15,25,29H,4-5,16-20H2/q+1/t25-/m0/s1
InChIKeyTYRBZMYNIYMAED-VWLOTQADSA-N
MW433.53 g/mol
LogP4.81
Rot. Bonds9

About (2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol

(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 100798749) has the molecular formula C26H29N2O4+ and a molecular weight of 433.53 g/mol. Its IUPAC name is (2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID100798749
Molecular FormulaC26H29N2O4+
Molecular Weight433.53 g/mol
Exact Mass433.21
IUPAC Name(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(C[N+]2(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CCCC2)cc1
InChIInChI=1S/C26H29N2O4/c29-25(20-32-26-14-10-23(11-15-26)22-6-2-1-3-7-22)19-28(16-4-5-17-28)18-21-8-12-24(13-9-21)27(30)31/h1-3,6-15,25,29H,4-5,16-20H2/q+1/t25-/m0/s1
InChIKeyTYRBZMYNIYMAED-VWLOTQADSA-N
XLogP4.81
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798764
(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798767
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 91670465
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(2S)-1-(2-tert-butyl-4-methylphenoxy)-3-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]propan-2-ol
CID 100798686
1-(benzylamino)-3-(4-nitrophenoxy)propan-2-ol
CID 42614705
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 109411743
(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
CID 35045395
[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone
CID 3065531
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol (CID 100798749) is (2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol is O=[N+]([O-])c1ccc(C[N+]2(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CCCC2)cc1.
What is the InChIKey of (2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is TYRBZMYNIYMAED-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29N2O4/c29-25(20-32-26-14-10-23(11-15-26)22-6-2-1-3-7-22)19-28(16-4-5-17-28)18-21-8-12-24(13-9-21)27(30)31/h1-3,6-15,25,29H,4-5,16-20H2/q+1/t25-/m0/s1.
What are the key properties of (2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol?
(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 433.53 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 100798749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).