(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one

C28H39NO4 — CID 155448258

IUPAC(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O/C=C/C(=O)N1CCOCC1
InChIInChI=1S/C28H39NO4/c1-5-6-7-8-22-18-25(30)28(24-17-21(4)9-10-23(24)20(2)3)26(19-22)33-14-11-27(31)29-12-15-32-16-13-29/h11,14,17-19,23-24,30H,2,5-10,12-13,15-16H2,1,3-4H3/b14-11+/t23-,24+/m0/s1
InChIKeyXFWAJYHCZNAPHD-BDPQSKBNSA-N
MW453.62 g/mol
LogP5.89
Rot. Bonds9

About (E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 155448258) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is (E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID155448258
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O/C=C/C(=O)N1CCOCC1
InChIInChI=1S/C28H39NO4/c1-5-6-7-8-22-18-25(30)28(24-17-21(4)9-10-23(24)20(2)3)26(19-22)33-14-11-27(31)29-12-15-32-16-13-29/h11,14,17-19,23-24,30H,2,5-10,12-13,15-16H2,1,3-4H3/b14-11+/t23-,24+/m0/s1
InChIKeyXFWAJYHCZNAPHD-BDPQSKBNSA-N
XLogP5.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452
3-[2-[2-[2-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 172914300
1-O-(3,5-dihydroxyphenyl) 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870163
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate
CID 155448166
2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid
CID 69189934
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-2-carboxylic acid
CID 131882561

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one (CID 155448258) is (E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O/C=C/C(=O)N1CCOCC1.
What is the InChIKey of (E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is XFWAJYHCZNAPHD-BDPQSKBNSA-N. The full InChI is InChI=1S/C28H39NO4/c1-5-6-7-8-22-18-25(30)28(24-17-21(4)9-10-23(24)20(2)3)26(19-22)33-14-11-27(31)29-12-15-32-16-13-29/h11,14,17-19,23-24,30H,2,5-10,12-13,15-16H2,1,3-4H3/b14-11+/t23-,24+/m0/s1.
What are the key properties of (E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 453.62 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 155448258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).