(5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone

C25H25ClO2 — CID 10786737

IUPAC(5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone
SMILESCC1(C)C=C(C(=O)c2c(-c3ccccc3)oc3ccc(Cl)cc23)CC(C)(C)C1
InChIInChI=1S/C25H25ClO2/c1-24(2)13-17(14-25(3,4)15-24)22(27)21-19-12-18(26)10-11-20(19)28-23(21)16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3
InChIKeyYXLXWLGHMFPNGY-UHFFFAOYSA-N
MW392.93 g/mol
LogP7.71
Rot. Bonds3

About (5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone

(5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone (PubChem CID 10786737) has the molecular formula C25H25ClO2 and a molecular weight of 392.93 g/mol. Its IUPAC name is (5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone
PubChem CID10786737
Molecular FormulaC25H25ClO2
Molecular Weight392.93 g/mol
Exact Mass392.15
IUPAC Name(5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone
SMILESCC1(C)C=C(C(=O)c2c(-c3ccccc3)oc3ccc(Cl)cc23)CC(C)(C)C1
InChIInChI=1S/C25H25ClO2/c1-24(2)13-17(14-25(3,4)15-24)22(27)21-19-12-18(26)10-11-20(19)28-23(21)16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3
InChIKeyYXLXWLGHMFPNGY-UHFFFAOYSA-N
XLogP7.71
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone?
The IUPAC name of (5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone (CID 10786737) is (5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone?
The canonical SMILES for (5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone is CC1(C)C=C(C(=O)c2c(-c3ccccc3)oc3ccc(Cl)cc23)CC(C)(C)C1.
What is the InChIKey of (5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone?
The InChIKey is YXLXWLGHMFPNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO2/c1-24(2)13-17(14-25(3,4)15-24)22(27)21-19-12-18(26)10-11-20(19)28-23(21)16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3.
What are the key properties of (5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone?
(5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone has a molecular weight of 392.93 g/mol, XLogP of 7.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-phenyl-1-benzofuran-3-yl)-(3,3,5,5-tetramethylcyclohexen-1-yl)methanone is sourced from PubChem (CID 10786737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).