4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol

C26H31NO5 — CID 127046950

IUPAC4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
SMILESCOc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIInChI=1S/C26H31NO5/c1-31-26-16-20(9-12-25(26)32-15-5-8-19-6-3-2-4-7-19)13-14-27-18-24(30)21-10-11-22(28)23(29)17-21/h2-4,6-7,9-12,16-17,24,27-30H,5,8,13-15,18H2,1H3/t24-/m0/s1
InChIKeyPGSGTPNUOJTSEM-DEOSSOPVSA-N
MW437.54 g/mol
LogP3.98
Rot. Bonds12

About 4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol

4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol (PubChem CID 127046950) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
PubChem CID127046950
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
SMILESCOc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIInChI=1S/C26H31NO5/c1-31-26-16-20(9-12-25(26)32-15-5-8-19-6-3-2-4-7-19)13-14-27-18-24(30)21-10-11-22(28)23(29)17-21/h2-4,6-7,9-12,16-17,24,27-30H,5,8,13-15,18H2,1H3/t24-/m0/s1
InChIKeyPGSGTPNUOJTSEM-DEOSSOPVSA-N
XLogP3.98
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol (CID 127046950) is 4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol is COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1.
What is the InChIKey of 4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol?
The InChIKey is PGSGTPNUOJTSEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31NO5/c1-31-26-16-20(9-12-25(26)32-15-5-8-19-6-3-2-4-7-19)13-14-27-18-24(30)21-10-11-22(28)23(29)17-21/h2-4,6-7,9-12,16-17,24,27-30H,5,8,13-15,18H2,1H3/t24-/m0/s1.
What are the key properties of 4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol?
4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol has a molecular weight of 437.54 g/mol, XLogP of 3.98, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 127046950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).