3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde

C42H31F3N2O5 — CID 87938913

IUPAC3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(C(F)(F)F)ccc(C(O)c2cccc(OCc3ccc4ccccc4n3)c2)c1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C42H31F3N2O5/c43-42(44,45)37-20-19-35(40(49)30-10-6-12-34(22-30)51-26-32-18-16-29-9-2-4-14-39(29)47-32)41(36(37)23-48)52-24-27-7-5-11-33(21-27)50-25-31-17-15-28-8-1-3-13-38(28)46-31/h1-23,40,49H,24-26H2
InChIKeyDJYHKZZNALOZLN-UHFFFAOYSA-N
MW700.71 g/mol
LogP9.43
Rot. Bonds12

About 3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde

3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde (PubChem CID 87938913) has the molecular formula C42H31F3N2O5 and a molecular weight of 700.71 g/mol. Its IUPAC name is 3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde
PubChem CID87938913
Molecular FormulaC42H31F3N2O5
Molecular Weight700.71 g/mol
Exact Mass700.22
IUPAC Name3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(C(F)(F)F)ccc(C(O)c2cccc(OCc3ccc4ccccc4n3)c2)c1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C42H31F3N2O5/c43-42(44,45)37-20-19-35(40(49)30-10-6-12-34(22-30)51-26-32-18-16-29-9-2-4-14-39(29)47-32)41(36(37)23-48)52-24-27-7-5-11-33(21-27)50-25-31-17-15-28-8-1-3-13-38(28)46-31/h1-23,40,49H,24-26H2
InChIKeyDJYHKZZNALOZLN-UHFFFAOYSA-N
XLogP9.43
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.71
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde (CID 87938913) is 3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde is O=Cc1c(C(F)(F)F)ccc(C(O)c2cccc(OCc3ccc4ccccc4n3)c2)c1OCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
The InChIKey is DJYHKZZNALOZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31F3N2O5/c43-42(44,45)37-20-19-35(40(49)30-10-6-12-34(22-30)51-26-32-18-16-29-9-2-4-14-39(29)47-32)41(36(37)23-48)52-24-27-7-5-11-33(21-27)50-25-31-17-15-28-8-1-3-13-38(28)46-31/h1-23,40,49H,24-26H2.
What are the key properties of 3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde has a molecular weight of 700.71 g/mol, XLogP of 9.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[3-(quinolin-2-ylmethoxy)phenyl]methyl]-2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 87938913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).