2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol

C34H32N2O3 — CID 164768656

IUPAC2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol
SMILESCCCCC(CC)COc1cc(-c2ccc3c(c2)oc2ccc4ccccc4c23)nc(-c2ccccc2O)n1
InChIInChI=1S/C34H32N2O3/c1-3-5-10-22(4-2)21-38-32-20-28(35-34(36-32)26-13-8-9-14-29(26)37)24-15-17-27-31(19-24)39-30-18-16-23-11-6-7-12-25(23)33(27)30/h6-9,11-20,22,37H,3-5,10,21H2,1-2H3
InChIKeyVVYUWOWNPAWPNM-UHFFFAOYSA-N
MW516.64 g/mol
LogP9.16
Rot. Bonds9

About 2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol

2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol (PubChem CID 164768656) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol
PubChem CID164768656
Molecular FormulaC34H32N2O3
Molecular Weight516.64 g/mol
Exact Mass516.24
IUPAC Name2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol
SMILESCCCCC(CC)COc1cc(-c2ccc3c(c2)oc2ccc4ccccc4c23)nc(-c2ccccc2O)n1
InChIInChI=1S/C34H32N2O3/c1-3-5-10-22(4-2)21-38-32-20-28(35-34(36-32)26-13-8-9-14-29(26)37)24-15-17-27-31(19-24)39-30-18-16-23-11-6-7-12-25(23)33(27)30/h6-9,11-20,22,37H,3-5,10,21H2,1-2H3
InChIKeyVVYUWOWNPAWPNM-UHFFFAOYSA-N
XLogP9.16
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-5-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexoxy)-6-naphtho[2,3-b][1]benzofuran-3-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexoxy)-6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-1,3,5-triazin-2-yl]phenol
CID 165048433
2-[4-(2-ethylhexoxy)-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl]phenol
CID 164768879
2-[4-dodecoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol
CID 164768263
2-(4-ethoxy-6-naphtho[2,1-b][1]benzofuran-9-yl-1,3,5-triazin-2-yl)phenol
CID 164768534
2-(4-dibenzofuran-2-yl-6-dodecoxypyrimidin-2-yl)phenol;2-(4-dibenzofuran-3-yl-6-dodecoxypyrimidin-2-yl)phenol;2-(4-dibenzofuran-3-yl-6-propan-2-yloxypyrimidin-2-yl)phenol;2-[4-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-6-propan-2-yloxypyrimidin-2-yl]phenol
CID 165075787
2-(4-methoxy-6-naphtho[2,3-b][1]benzofuran-3-ylpyrimidin-2-yl)phenol;2-[4-methoxy-6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)pyrimidin-2-yl]phenol;2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)pyrimidin-2-yl]phenol;2-(4-methylsulfanyl-6-naphtho[2,1-b][1]benzofuran-5-ylpyrimidin-2-yl)phenol;2-(4-methylsulfanyl-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl)phenol
CID 165090111
2-(4-dodecoxy-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)phenol
CID 164768332
2-(4-ethoxy-6-naphtho[2,1-b][1]benzofuran-5-yl-1,3,5-triazin-2-yl)phenol;2-(4-ethoxy-6-naphtho[2,3-b][1]benzofuran-3-yl-1,3,5-triazin-2-yl)phenol;2-[4-ethoxy-6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-1,3,5-triazin-2-yl]phenol;2-[4-ethoxy-6-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-1,3,5-triazin-2-yl]phenol
CID 165014001
5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol
CID 165109043
3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 175688777
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 135563262
5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol
CID 164768338

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol (CID 164768656) is 2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol is CCCCC(CC)COc1cc(-c2ccc3c(c2)oc2ccc4ccccc4c23)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol?
The InChIKey is VVYUWOWNPAWPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O3/c1-3-5-10-22(4-2)21-38-32-20-28(35-34(36-32)26-13-8-9-14-29(26)37)24-15-17-27-31(19-24)39-30-18-16-23-11-6-7-12-25(23)33(27)30/h6-9,11-20,22,37H,3-5,10,21H2,1-2H3.
What are the key properties of 2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol?
2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol has a molecular weight of 516.64 g/mol, XLogP of 9.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol is sourced from PubChem (CID 164768656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).