[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone

C26H27NO3 — CID 15945180

IUPAC[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(O)CNC2CCCc3ccccc32)cc1
InChIInChI=1S/C26H27NO3/c28-22(17-27-25-12-6-10-19-7-4-5-11-24(19)25)18-30-23-15-13-21(14-16-23)26(29)20-8-2-1-3-9-20/h1-5,7-9,11,13-16,22,25,27-28H,6,10,12,17-18H2
InChIKeyLVUSIYDZJCXTSI-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.32
Rot. Bonds8

About [4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone

[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone (PubChem CID 15945180) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is [4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone
PubChem CID15945180
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(O)CNC2CCCc3ccccc32)cc1
InChIInChI=1S/C26H27NO3/c28-22(17-27-25-12-6-10-19-7-4-5-11-24(19)25)18-30-23-15-13-21(14-16-23)26(29)20-8-2-1-3-9-20/h1-5,7-9,11,13-16,22,25,27-28H,6,10,12,17-18H2
InChIKeyLVUSIYDZJCXTSI-UHFFFAOYSA-N
XLogP4.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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CID 44421029
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Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone (CID 15945180) is [4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCC(O)CNC2CCCc3ccccc32)cc1.
What is the InChIKey of [4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone?
The InChIKey is LVUSIYDZJCXTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c28-22(17-27-25-12-6-10-19-7-4-5-11-24(19)25)18-30-23-15-13-21(14-16-23)26(29)20-8-2-1-3-9-20/h1-5,7-9,11,13-16,22,25,27-28H,6,10,12,17-18H2.
What are the key properties of [4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone?
[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone has a molecular weight of 401.51 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 15945180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).