[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate

C28H36N2O4 — CID 177114651

IUPAC[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OC(=O)c1[nH]cnc1C(C)=O
InChIInChI=1S/C28H36N2O4/c1-7-8-9-10-20-14-23(33-6)25(22-13-18(4)11-12-21(22)17(2)3)24(15-20)34-28(32)27-26(19(5)31)29-16-30-27/h13-16,21-22H,2,7-12H2,1,3-6H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyCXQPMCSCYBIKCF-FCHUYYIVSA-N
MW464.61 g/mol
LogP6.59
Rot. Bonds10

About [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate

[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate (PubChem CID 177114651) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate
PubChem CID177114651
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OC(=O)c1[nH]cnc1C(C)=O
InChIInChI=1S/C28H36N2O4/c1-7-8-9-10-20-14-23(33-6)25(22-13-18(4)11-12-21(22)17(2)3)24(15-20)34-28(32)27-26(19(5)31)29-16-30-27/h13-16,21-22H,2,7-12H2,1,3-6H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyCXQPMCSCYBIKCF-FCHUYYIVSA-N
XLogP6.59
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate with MolForge

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Related Compounds

[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetylbenzoate
CID 177114646
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
1-methoxy-3-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene
CID 156727307
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium
CID 76691111
[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
CID 89204178
trimethyl-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-trimethylsilyloxyphenoxy]silane
CID 553932
[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate
CID 25028040
[3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate
CID 25177095
1,3-bis(2-methoxyethoxymethoxy)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene
CID 155570351
[3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]oxy-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 177084712

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate?
The IUPAC name of [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate (CID 177114651) is [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate?
The canonical SMILES for [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OC(=O)c1[nH]cnc1C(C)=O.
What is the InChIKey of [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate?
The InChIKey is CXQPMCSCYBIKCF-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-7-8-9-10-20-14-23(33-6)25(22-13-18(4)11-12-21(22)17(2)3)24(15-20)34-28(32)27-26(19(5)31)29-16-30-27/h13-16,21-22H,2,7-12H2,1,3-6H3,(H,29,30)/t21-,22+/m0/s1.
What are the key properties of [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate?
[3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 4-acetyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 177114651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).