4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

C23H23ClN2O3 — CID 58061447

IUPAC4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(Oc2ncc(Cl)cn2)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C23H23ClN2O3/c1-2-12-7-8-16(29-23-25-10-15(24)11-26-23)9-17(12)20-21(27)18-13-3-4-14(6-5-13)19(18)22(20)28/h7-11,13-14,18-19,27H,2-6H2,1H3
InChIKeyQTMMFTOVPKELHZ-UHFFFAOYSA-N
MW410.90 g/mol
LogP5.39
Rot. Bonds4

About 4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (PubChem CID 58061447) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.

Molecular Properties

Compound Name4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
PubChem CID58061447
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(Oc2ncc(Cl)cn2)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C23H23ClN2O3/c1-2-12-7-8-16(29-23-25-10-15(24)11-26-23)9-17(12)20-21(27)18-13-3-4-14(6-5-13)19(18)22(20)28/h7-11,13-14,18-19,27H,2-6H2,1H3
InChIKeyQTMMFTOVPKELHZ-UHFFFAOYSA-N
XLogP5.39
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The IUPAC name of 4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (CID 58061447) is 4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.
What is the SMILES notation for 4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The canonical SMILES for 4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is CCc1ccc(Oc2ncc(Cl)cn2)cc1C1=C(O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The InChIKey is QTMMFTOVPKELHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-2-12-7-8-16(29-23-25-10-15(24)11-26-23)9-17(12)20-21(27)18-13-3-4-14(6-5-13)19(18)22(20)28/h7-11,13-14,18-19,27H,2-6H2,1H3.
What are the key properties of 4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one has a molecular weight of 410.90 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is sourced from PubChem (CID 58061447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).