[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate

C29H43NO4 — CID 25028040

IUPAC[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(OC)cc(CCCCC)cc1OC(=O)CCN1CCOCC1
InChIInChI=1S/C29H43NO4/c1-6-7-8-9-23-19-26(32-5)29(25-18-22(4)10-11-24(25)21(2)3)27(20-23)34-28(31)12-13-30-14-16-33-17-15-30/h18-20,24-25H,2,6-17H2,1,3-5H3/t24-,25?/m0/s1
InChIKeyLGGNOXCMZLPRFN-SKCDSABHSA-N
MW469.67 g/mol
LogP6.07
Rot. Bonds11

About [3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate

[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate (PubChem CID 25028040) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is [3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate
PubChem CID25028040
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Name[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(OC)cc(CCCCC)cc1OC(=O)CCN1CCOCC1
InChIInChI=1S/C29H43NO4/c1-6-7-8-9-23-19-26(32-5)29(25-18-22(4)10-11-24(25)21(2)3)27(20-23)34-28(31)12-13-30-14-16-33-17-15-30/h18-20,24-25H,2,6-17H2,1,3-5H3/t24-,25?/m0/s1
InChIKeyLGGNOXCMZLPRFN-SKCDSABHSA-N
XLogP6.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 56.07
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate?
The IUPAC name of [3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate (CID 25028040) is [3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate.
What is the SMILES notation for [3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate?
The canonical SMILES for [3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate is C=C(C)[C@@H]1CCC(C)=CC1c1c(OC)cc(CCCCC)cc1OC(=O)CCN1CCOCC1.
What is the InChIKey of [3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate?
The InChIKey is LGGNOXCMZLPRFN-SKCDSABHSA-N. The full InChI is InChI=1S/C29H43NO4/c1-6-7-8-9-23-19-26(32-5)29(25-18-22(4)10-11-24(25)21(2)3)27(20-23)34-28(31)12-13-30-14-16-33-17-15-30/h18-20,24-25H,2,6-17H2,1,3-5H3/t24-,25?/m0/s1.
What are the key properties of [3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate?
[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate has a molecular weight of 469.67 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 25028040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).