(2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

C28H33NO3 — CID 70483974

IUPAC(2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCOc1cc2c(cc1OC)C[C@@H](O)C(NCCCC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H33NO3/c1-31-27-18-22-16-25(26(30)17-23(22)19-28(27)32-2)29-15-9-14-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,18-19,24-26,29-30H,9,14-17H2,1-2H3/t25?,26-/m1/s1
InChIKeyFNZVIVVWSLVJPD-FXDYGKIASA-N
MW431.58 g/mol
LogP4.73
Rot. Bonds9

About (2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol

(2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 70483974) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID70483974
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name(2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCOc1cc2c(cc1OC)C[C@@H](O)C(NCCCC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H33NO3/c1-31-27-18-22-16-25(26(30)17-23(22)19-28(27)32-2)29-15-9-14-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,18-19,24-26,29-30H,9,14-17H2,1-2H3/t25?,26-/m1/s1
InChIKeyFNZVIVVWSLVJPD-FXDYGKIASA-N
XLogP4.73
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of (2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol (CID 70483974) is (2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for (2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol is COc1cc2c(cc1OC)C[C@@H](O)C(NCCCC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is FNZVIVVWSLVJPD-FXDYGKIASA-N. The full InChI is InChI=1S/C28H33NO3/c1-31-27-18-22-16-25(26(30)17-23(22)19-28(27)32-2)29-15-9-14-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,18-19,24-26,29-30H,9,14-17H2,1-2H3/t25?,26-/m1/s1.
What are the key properties of (2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol?
(2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 431.58 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4,4-diphenylbutylamino)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 70483974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).