(1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol

C21H25NO5 — CID 118732768

IUPAC(1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol
SMILESCOc1ccc(/C=C2\c3cc(OC)c(OC)c(OC)c3CC[C@H]2O)cc1N
InChIInChI=1S/C21H25NO5/c1-24-18-8-5-12(10-16(18)22)9-15-14-11-19(25-2)21(27-4)20(26-3)13(14)6-7-17(15)23/h5,8-11,17,23H,6-7,22H2,1-4H3/b15-9+/t17-/m1/s1
InChIKeyNEFWEYATTUMQJQ-NQUDRAQSSA-N
MW371.43 g/mol
LogP3.15
Rot. Bonds5

About (1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol

(1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol (PubChem CID 118732768) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol
PubChem CID118732768
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol
SMILESCOc1ccc(/C=C2\c3cc(OC)c(OC)c(OC)c3CC[C@H]2O)cc1N
InChIInChI=1S/C21H25NO5/c1-24-18-8-5-12(10-16(18)22)9-15-14-11-19(25-2)21(27-4)20(26-3)13(14)6-7-17(15)23/h5,8-11,17,23H,6-7,22H2,1-4H3/b15-9+/t17-/m1/s1
InChIKeyNEFWEYATTUMQJQ-NQUDRAQSSA-N
XLogP3.15
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol?
The IUPAC name of (1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol (CID 118732768) is (1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol.
What is the SMILES notation for (1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol?
The canonical SMILES for (1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol is COc1ccc(/C=C2\c3cc(OC)c(OC)c(OC)c3CC[C@H]2O)cc1N.
What is the InChIKey of (1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol?
The InChIKey is NEFWEYATTUMQJQ-NQUDRAQSSA-N. The full InChI is InChI=1S/C21H25NO5/c1-24-18-8-5-12(10-16(18)22)9-15-14-11-19(25-2)21(27-4)20(26-3)13(14)6-7-17(15)23/h5,8-11,17,23H,6-7,22H2,1-4H3/b15-9+/t17-/m1/s1.
What are the key properties of (1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol?
(1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol has a molecular weight of 371.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R)-1-[(3-amino-4-methoxyphenyl)methylidene]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-2-ol is sourced from PubChem (CID 118732768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).