1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene

C28H40O2 — CID 89398679

IUPAC1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene
SMILESCCc1ccc(C2(C(Oc3ccc(C(C)CC)cc3)OC(C)C)CCCCC2)cc1
InChIInChI=1S/C28H40O2/c1-6-22(5)24-13-17-26(18-14-24)30-27(29-21(3)4)28(19-9-8-10-20-28)25-15-11-23(7-2)12-16-25/h11-18,21-22,27H,6-10,19-20H2,1-5H3
InChIKeyUZLBLDSKDHHJPX-UHFFFAOYSA-N
MW408.63 g/mol
LogP7.79
Rot. Bonds9

About 1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene

1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene (PubChem CID 89398679) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene
PubChem CID89398679
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene
SMILESCCc1ccc(C2(C(Oc3ccc(C(C)CC)cc3)OC(C)C)CCCCC2)cc1
InChIInChI=1S/C28H40O2/c1-6-22(5)24-13-17-26(18-14-24)30-27(29-21(3)4)28(19-9-8-10-20-28)25-15-11-23(7-2)12-16-25/h11-18,21-22,27H,6-10,19-20H2,1-5H3
InChIKeyUZLBLDSKDHHJPX-UHFFFAOYSA-N
XLogP7.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene?
The IUPAC name of 1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene (CID 89398679) is 1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene?
The canonical SMILES for 1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene is CCc1ccc(C2(C(Oc3ccc(C(C)CC)cc3)OC(C)C)CCCCC2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene?
The InChIKey is UZLBLDSKDHHJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2/c1-6-22(5)24-13-17-26(18-14-24)30-27(29-21(3)4)28(19-9-8-10-20-28)25-15-11-23(7-2)12-16-25/h11-18,21-22,27H,6-10,19-20H2,1-5H3.
What are the key properties of 1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene?
1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene has a molecular weight of 408.63 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[[1-(4-ethylphenyl)cyclohexyl]-propan-2-yloxymethoxy]benzene is sourced from PubChem (CID 89398679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).