6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione

C24H27ClO6 — CID 10388900

IUPAC6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione
SMILESCC1(c2ccc(CCC3(C4CCCC4)CC(=O)CC(=O)O3)cc2Cl)CC(=O)CC(=O)O1
InChIInChI=1S/C24H27ClO6/c1-23(13-17(26)11-21(28)30-23)19-7-6-15(10-20(19)25)8-9-24(16-4-2-3-5-16)14-18(27)12-22(29)31-24/h6-7,10,16H,2-5,8-9,11-14H2,1H3
InChIKeyPQFDAMXKSDZEIG-UHFFFAOYSA-N
MW446.93 g/mol
LogP4.23
Rot. Bonds5

About 6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione

6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione (PubChem CID 10388900) has the molecular formula C24H27ClO6 and a molecular weight of 446.93 g/mol. Its IUPAC name is 6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione
PubChem CID10388900
Molecular FormulaC24H27ClO6
Molecular Weight446.93 g/mol
Exact Mass446.15
IUPAC Name6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione
SMILESCC1(c2ccc(CCC3(C4CCCC4)CC(=O)CC(=O)O3)cc2Cl)CC(=O)CC(=O)O1
InChIInChI=1S/C24H27ClO6/c1-23(13-17(26)11-21(28)30-23)19-7-6-15(10-20(19)25)8-9-24(16-4-2-3-5-16)14-18(27)12-22(29)31-24/h6-7,10,16H,2-5,8-9,11-14H2,1H3
InChIKeyPQFDAMXKSDZEIG-UHFFFAOYSA-N
XLogP4.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione?
The IUPAC name of 6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione (CID 10388900) is 6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione.
What is the SMILES notation for 6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione?
The canonical SMILES for 6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione is CC1(c2ccc(CCC3(C4CCCC4)CC(=O)CC(=O)O3)cc2Cl)CC(=O)CC(=O)O1.
What is the InChIKey of 6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione?
The InChIKey is PQFDAMXKSDZEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClO6/c1-23(13-17(26)11-21(28)30-23)19-7-6-15(10-20(19)25)8-9-24(16-4-2-3-5-16)14-18(27)12-22(29)31-24/h6-7,10,16H,2-5,8-9,11-14H2,1H3.
What are the key properties of 6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione?
6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione has a molecular weight of 446.93 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]phenyl]-6-methyloxane-2,4-dione is sourced from PubChem (CID 10388900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).