1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol

C40H32F6O4 — CID 135020482

IUPAC1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol
SMILESCC(C)Oc1ccc(C(F)(F)F)cc1-c1cc2ccccc2c(-c2c(O)c(-c3cc(C(F)(F)F)ccc3OC(C)C)cc3ccccc23)c1O
InChIInChI=1S/C40H32F6O4/c1-21(2)49-33-15-13-25(39(41,42)43)19-29(33)31-17-23-9-5-7-11-27(23)35(37(31)47)36-28-12-8-6-10-24(28)18-32(38(36)48)30-20-26(40(44,45)46)14-16-34(30)50-22(3)4/h5-22,47-48H,1-4H3
InChIKeyLUXLURJVQRHJKV-UHFFFAOYSA-N
MW690.68 g/mol
LogP12.02
Rot. Bonds7

About 1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol

1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol (PubChem CID 135020482) has the molecular formula C40H32F6O4 and a molecular weight of 690.68 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol
PubChem CID135020482
Molecular FormulaC40H32F6O4
Molecular Weight690.68 g/mol
Exact Mass690.22
IUPAC Name1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol
SMILESCC(C)Oc1ccc(C(F)(F)F)cc1-c1cc2ccccc2c(-c2c(O)c(-c3cc(C(F)(F)F)ccc3OC(C)C)cc3ccccc23)c1O
InChIInChI=1S/C40H32F6O4/c1-21(2)49-33-15-13-25(39(41,42)43)19-29(33)31-17-23-9-5-7-11-27(23)35(37(31)47)36-28-12-8-6-10-24(28)18-32(38(36)48)30-20-26(40(44,45)46)14-16-34(30)50-22(3)4/h5-22,47-48H,1-4H3
InChIKeyLUXLURJVQRHJKV-UHFFFAOYSA-N
XLogP12.02
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.68
LogP ≤ 512.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol?
The IUPAC name of 1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol (CID 135020482) is 1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol?
The canonical SMILES for 1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol is CC(C)Oc1ccc(C(F)(F)F)cc1-c1cc2ccccc2c(-c2c(O)c(-c3cc(C(F)(F)F)ccc3OC(C)C)cc3ccccc23)c1O.
What is the InChIKey of 1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol?
The InChIKey is LUXLURJVQRHJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F6O4/c1-21(2)49-33-15-13-25(39(41,42)43)19-29(33)31-17-23-9-5-7-11-27(23)35(37(31)47)36-28-12-8-6-10-24(28)18-32(38(36)48)30-20-26(40(44,45)46)14-16-34(30)50-22(3)4/h5-22,47-48H,1-4H3.
What are the key properties of 1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol?
1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol has a molecular weight of 690.68 g/mol, XLogP of 12.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol is sourced from PubChem (CID 135020482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).