2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile

C24H24ClNO3 — CID 58515890

IUPAC2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile
SMILESCCc1ccc(-c2ccc(Cl)c(C#N)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24ClNO3/c1-6-14-7-8-16(15-9-10-19(25)17(11-15)13-26)12-18(14)20-21(27)23(2,3)29-24(4,5)22(20)28/h7-12,27H,6H2,1-5H3
InChIKeyQFUGDAGKLMKCMT-UHFFFAOYSA-N
MW409.91 g/mol
LogP5.87
Rot. Bonds3

About 2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile

2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile (PubChem CID 58515890) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is 2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile
PubChem CID58515890
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile
SMILESCCc1ccc(-c2ccc(Cl)c(C#N)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H24ClNO3/c1-6-14-7-8-16(15-9-10-19(25)17(11-15)13-26)12-18(14)20-21(27)23(2,3)29-24(4,5)22(20)28/h7-12,27H,6H2,1-5H3
InChIKeyQFUGDAGKLMKCMT-UHFFFAOYSA-N
XLogP5.87
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile?
The IUPAC name of 2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile (CID 58515890) is 2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile?
The canonical SMILES for 2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile is CCc1ccc(-c2ccc(Cl)c(C#N)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile?
The InChIKey is QFUGDAGKLMKCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-6-14-7-8-16(15-9-10-19(25)17(11-15)13-26)12-18(14)20-21(27)23(2,3)29-24(4,5)22(20)28/h7-12,27H,6H2,1-5H3.
What are the key properties of 2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile?
2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile has a molecular weight of 409.91 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 58515890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).