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

C25H24ClNO4 — CID 123452764

IUPAC2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
SMILESCC1(C)OC(C)(C)C(=O)C(c2cc(Oc3ccc(C#N)c(Cl)c3)ccc2C2CC2)C1=O
InChIInChI=1S/C25H24ClNO4/c1-24(2)22(28)21(23(29)25(3,4)31-24)19-11-16(9-10-18(19)14-5-6-14)30-17-8-7-15(13-27)20(26)12-17/h7-12,14,21H,5-6H2,1-4H3
InChIKeyCMTUKVMPFBSDNW-UHFFFAOYSA-N
MW437.92 g/mol
LogP5.69
Rot. Bonds4

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

2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile (PubChem CID 123452764) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is 2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
PubChem CID123452764
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Name2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
SMILESCC1(C)OC(C)(C)C(=O)C(c2cc(Oc3ccc(C#N)c(Cl)c3)ccc2C2CC2)C1=O
InChIInChI=1S/C25H24ClNO4/c1-24(2)22(28)21(23(29)25(3,4)31-24)19-11-16(9-10-18(19)14-5-6-14)30-17-8-7-15(13-27)20(26)12-17/h7-12,14,21H,5-6H2,1-4H3
InChIKeyCMTUKVMPFBSDNW-UHFFFAOYSA-N
XLogP5.69
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The IUPAC name of 2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile (CID 123452764) is 2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile is CC1(C)OC(C)(C)C(=O)C(c2cc(Oc3ccc(C#N)c(Cl)c3)ccc2C2CC2)C1=O.
What is the InChIKey of 2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
The InChIKey is CMTUKVMPFBSDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4/c1-24(2)22(28)21(23(29)25(3,4)31-24)19-11-16(9-10-18(19)14-5-6-14)30-17-8-7-15(13-27)20(26)12-17/h7-12,14,21H,5-6H2,1-4H3.
What are the key properties of 2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile?
2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile has a molecular weight of 437.92 g/mol, XLogP of 5.69, 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-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile is sourced from PubChem (CID 123452764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).