1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C25H24N2O3 — CID 90335176

IUPAC1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2ccc3ncoc3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H24N2O3/c28-22(15-27-11-10-18-4-1-2-5-21(18)14-27)16-29-23-7-3-6-19(12-23)20-8-9-24-25(13-20)30-17-26-24/h1-9,12-13,17,22,28H,10-11,14-16H2
InChIKeyDSMCWHFMQZMIHL-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.29
Rot. Bonds6

About 1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 90335176) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID90335176
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2ccc3ncoc3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H24N2O3/c28-22(15-27-11-10-18-4-1-2-5-21(18)14-27)16-29-23-7-3-6-19(12-23)20-8-9-24-25(13-20)30-17-26-24/h1-9,12-13,17,22,28H,10-11,14-16H2
InChIKeyDSMCWHFMQZMIHL-UHFFFAOYSA-N
XLogP4.29
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 90335176) is 1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(COc1cccc(-c2ccc3ncoc3c2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is DSMCWHFMQZMIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-22(15-27-11-10-18-4-1-2-5-21(18)14-27)16-29-23-7-3-6-19(12-23)20-8-9-24-25(13-20)30-17-26-24/h1-9,12-13,17,22,28H,10-11,14-16H2.
What are the key properties of 1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 400.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 90335176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).