(1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol

C23H23FN2O5 — CID 97328053

IUPAC(1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc([C@@H](O)[C@H](C)NCc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H23FN2O5/c1-15(23(27)17-4-8-19(30-2)9-5-17)25-14-16-3-12-22(21(13-16)26(28)29)31-20-10-6-18(24)7-11-20/h3-13,15,23,25,27H,14H2,1-2H3/t15-,23-/m0/s1
InChIKeyXETXBBKUSSLHJN-WNSKOXEYSA-N
MW426.44 g/mol
LogP4.75
Rot. Bonds9

About (1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol

(1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol (PubChem CID 97328053) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is (1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol
PubChem CID97328053
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name(1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc([C@@H](O)[C@H](C)NCc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H23FN2O5/c1-15(23(27)17-4-8-19(30-2)9-5-17)25-14-16-3-12-22(21(13-16)26(28)29)31-20-10-6-18(24)7-11-20/h3-13,15,23,25,27H,14H2,1-2H3/t15-,23-/m0/s1
InChIKeyXETXBBKUSSLHJN-WNSKOXEYSA-N
XLogP4.75
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol?
The IUPAC name of (1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol (CID 97328053) is (1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol.
What is the SMILES notation for (1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol?
The canonical SMILES for (1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol is COc1ccc([C@@H](O)[C@H](C)NCc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol?
The InChIKey is XETXBBKUSSLHJN-WNSKOXEYSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-15(23(27)17-4-8-19(30-2)9-5-17)25-14-16-3-12-22(21(13-16)26(28)29)31-20-10-6-18(24)7-11-20/h3-13,15,23,25,27H,14H2,1-2H3/t15-,23-/m0/s1.
What are the key properties of (1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol?
(1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol has a molecular weight of 426.44 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]-1-(4-methoxyphenyl)propan-1-ol is sourced from PubChem (CID 97328053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).