2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile

C24H24ClNO4 — CID 91517658

IUPAC2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)c(Cl)c2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24ClNO4/c1-6-14-7-9-16(29-17-10-8-15(13-26)19(25)12-17)11-18(14)20-21(27)23(2,3)30-24(4,5)22(20)28/h7-12,20H,6H2,1-5H3
InChIKeyPCYIBGMONYIZAV-UHFFFAOYSA-N
MW425.91 g/mol
LogP5.38
Rot. Bonds4

About 2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile

2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile (PubChem CID 91517658) has the molecular formula C24H24ClNO4 and a molecular weight of 425.91 g/mol. Its IUPAC name is 2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
PubChem CID91517658
Molecular FormulaC24H24ClNO4
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Name2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
SMILESCCc1ccc(Oc2ccc(C#N)c(Cl)c2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24ClNO4/c1-6-14-7-9-16(29-17-10-8-15(13-26)19(25)12-17)11-18(14)20-21(27)23(2,3)30-24(4,5)22(20)28/h7-12,20H,6H2,1-5H3
InChIKeyPCYIBGMONYIZAV-UHFFFAOYSA-N
XLogP5.38
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.91
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile with MolForge

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Related Compounds

4-[5-(3,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123619543
4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
CID 90744023
2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
CID 123452764
5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
CID 91250960
4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90699639
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91414693
4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123874161
4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91326260
2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 90848490
4-[5-(6-chloroquinolin-2-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91267003
4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90911567
4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123995758

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The IUPAC name of 2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile (CID 91517658) is 2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile is CCc1ccc(Oc2ccc(C#N)c(Cl)c2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The InChIKey is PCYIBGMONYIZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4/c1-6-14-7-9-16(29-17-10-8-15(13-26)19(25)12-17)11-18(14)20-21(27)23(2,3)30-24(4,5)22(20)28/h7-12,20H,6H2,1-5H3.
What are the key properties of 2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile has a molecular weight of 425.91 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile is sourced from PubChem (CID 91517658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).