9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione

C19H19ClO4 — CID 90240829

IUPAC9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
SMILESC#Cc1cc(Cl)c(C2C(=O)CC3(CCOCC3)CC2=O)c(OC)c1
InChIInChI=1S/C19H19ClO4/c1-3-12-8-13(20)17(16(9-12)23-2)18-14(21)10-19(11-15(18)22)4-6-24-7-5-19/h1,8-9,18H,4-7,10-11H2,2H3
InChIKeyCWFPGSFTCDIXJO-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.14
Rot. Bonds2

About 9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione

9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione (PubChem CID 90240829) has the molecular formula C19H19ClO4 and a molecular weight of 346.81 g/mol. Its IUPAC name is 9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
PubChem CID90240829
Molecular FormulaC19H19ClO4
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Name9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione
SMILESC#Cc1cc(Cl)c(C2C(=O)CC3(CCOCC3)CC2=O)c(OC)c1
InChIInChI=1S/C19H19ClO4/c1-3-12-8-13(20)17(16(9-12)23-2)18-14(21)10-19(11-15(18)22)4-6-24-7-5-19/h1,8-9,18H,4-7,10-11H2,2H3
InChIKeyCWFPGSFTCDIXJO-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione (CID 90240829) is 9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione is C#Cc1cc(Cl)c(C2C(=O)CC3(CCOCC3)CC2=O)c(OC)c1.
What is the InChIKey of 9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione?
The InChIKey is CWFPGSFTCDIXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4/c1-3-12-8-13(20)17(16(9-12)23-2)18-14(21)10-19(11-15(18)22)4-6-24-7-5-19/h1,8-9,18H,4-7,10-11H2,2H3.
What are the key properties of 9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione?
9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione has a molecular weight of 346.81 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-4-ethynyl-6-methoxyphenyl)-3-oxaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 90240829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).