[5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone

C22H24Cl2O3 — CID 54179080

IUPAC[5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone
SMILESCOc1cc(Cl)c(C(=O)c2cc(OCC3CCCCC3)ccc2C)c(Cl)c1
InChIInChI=1S/C22H24Cl2O3/c1-14-8-9-16(27-13-15-6-4-3-5-7-15)10-18(14)22(25)21-19(23)11-17(26-2)12-20(21)24/h8-12,15H,3-7,13H2,1-2H3
InChIKeyPANMOTNPMYPWDN-UHFFFAOYSA-N
MW407.34 g/mol
LogP6.50
Rot. Bonds6

About [5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone

[5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone (PubChem CID 54179080) has the molecular formula C22H24Cl2O3 and a molecular weight of 407.34 g/mol. Its IUPAC name is [5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone
PubChem CID54179080
Molecular FormulaC22H24Cl2O3
Molecular Weight407.34 g/mol
Exact Mass406.11
IUPAC Name[5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone
SMILESCOc1cc(Cl)c(C(=O)c2cc(OCC3CCCCC3)ccc2C)c(Cl)c1
InChIInChI=1S/C22H24Cl2O3/c1-14-8-9-16(27-13-15-6-4-3-5-7-15)10-18(14)22(25)21-19(23)11-17(26-2)12-20(21)24/h8-12,15H,3-7,13H2,1-2H3
InChIKeyPANMOTNPMYPWDN-UHFFFAOYSA-N
XLogP6.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.34
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone?
The IUPAC name of [5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone (CID 54179080) is [5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone.
What is the SMILES notation for [5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone?
The canonical SMILES for [5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone is COc1cc(Cl)c(C(=O)c2cc(OCC3CCCCC3)ccc2C)c(Cl)c1.
What is the InChIKey of [5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone?
The InChIKey is PANMOTNPMYPWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2O3/c1-14-8-9-16(27-13-15-6-4-3-5-7-15)10-18(14)22(25)21-19(23)11-17(26-2)12-20(21)24/h8-12,15H,3-7,13H2,1-2H3.
What are the key properties of [5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone?
[5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone has a molecular weight of 407.34 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexylmethoxy)-2-methylphenyl]-(2,6-dichloro-4-methoxyphenyl)methanone is sourced from PubChem (CID 54179080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).