5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene

C28H47NO3 — CID 144611258

IUPAC5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene
SMILESC=CC.CCCCCCC(C)(C)c1cc(O)c(C2CCCC(N3CCOCC3)C2)c(O)c1
InChIInChI=1S/C25H41NO3.C3H6/c1-4-5-6-7-11-25(2,3)20-17-22(27)24(23(28)18-20)19-9-8-10-21(16-19)26-12-14-29-15-13-26;1-3-2/h17-19,21,27-28H,4-16H2,1-3H3;3H,1H2,2H3
InChIKeyFNUJFPORJHUJLL-UHFFFAOYSA-N
MW445.69 g/mol
LogP6.90
Rot. Bonds8

About 5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene

5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene (PubChem CID 144611258) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is 5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene.

Molecular Properties

Compound Name5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene
PubChem CID144611258
Molecular FormulaC28H47NO3
Molecular Weight445.69 g/mol
Exact Mass445.36
IUPAC Name5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene
SMILESC=CC.CCCCCCC(C)(C)c1cc(O)c(C2CCCC(N3CCOCC3)C2)c(O)c1
InChIInChI=1S/C25H41NO3.C3H6/c1-4-5-6-7-11-25(2,3)20-17-22(27)24(23(28)18-20)19-9-8-10-21(16-19)26-12-14-29-15-13-26;1-3-2/h17-19,21,27-28H,4-16H2,1-3H3;3H,1H2,2H3
InChIKeyFNUJFPORJHUJLL-UHFFFAOYSA-N
XLogP6.90
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene?
The IUPAC name of 5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene (CID 144611258) is 5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene.
What is the SMILES notation for 5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene?
The canonical SMILES for 5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene is C=CC.CCCCCCC(C)(C)c1cc(O)c(C2CCCC(N3CCOCC3)C2)c(O)c1.
What is the InChIKey of 5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene?
The InChIKey is FNUJFPORJHUJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3.C3H6/c1-4-5-6-7-11-25(2,3)20-17-22(27)24(23(28)18-20)19-9-8-10-21(16-19)26-12-14-29-15-13-26;1-3-2/h17-19,21,27-28H,4-16H2,1-3H3;3H,1H2,2H3.
What are the key properties of 5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene?
5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene has a molecular weight of 445.69 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyloctan-2-yl)-2-(3-morpholin-4-ylcyclohexyl)benzene-1,3-diol;prop-1-ene is sourced from PubChem (CID 144611258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).