(4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone

C27H28O3 — CID 59693453

IUPAC(4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(Oc3ccc(C4(C)CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H28O3/c1-27(18-4-3-5-19-27)22-10-16-25(17-11-22)30-24-14-8-21(9-15-24)26(28)20-6-12-23(29-2)13-7-20/h6-17H,3-5,18-19H2,1-2H3
InChIKeyRHEBSIFYSTYWSA-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.94
Rot. Bonds6

About (4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone

(4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone (PubChem CID 59693453) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone
PubChem CID59693453
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name(4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone
SMILESCOc1ccc(C(=O)c2ccc(Oc3ccc(C4(C)CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C27H28O3/c1-27(18-4-3-5-19-27)22-10-16-25(17-11-22)30-24-14-8-21(9-15-24)26(28)20-6-12-23(29-2)13-7-20/h6-17H,3-5,18-19H2,1-2H3
InChIKeyRHEBSIFYSTYWSA-UHFFFAOYSA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone (CID 59693453) is (4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone is COc1ccc(C(=O)c2ccc(Oc3ccc(C4(C)CCCCC4)cc3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone?
The InChIKey is RHEBSIFYSTYWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c1-27(18-4-3-5-19-27)22-10-16-25(17-11-22)30-24-14-8-21(9-15-24)26(28)20-6-12-23(29-2)13-7-20/h6-17H,3-5,18-19H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone?
(4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone has a molecular weight of 400.52 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-[4-(1-methylcyclohexyl)phenoxy]phenyl]methanone is sourced from PubChem (CID 59693453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).