methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate

C26H30O3 — CID 91221463

IUPACmethyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2C)c(C2=CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C26H30O3/c1-16-7-9-19(28-5)15-21(16)20-10-8-17(24(27)29-6)13-22(20)23-14-18-11-12-26(23,4)25(18,2)3/h7-10,13-15,18H,11-12H2,1-6H3
InChIKeyJCSRBFYTCLBOIE-UHFFFAOYSA-N
MW390.52 g/mol
LogP6.30
Rot. Bonds4

About methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate

methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate (PubChem CID 91221463) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate
PubChem CID91221463
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Namemethyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2C)c(C2=CC3CCC2(C)C3(C)C)c1
InChIInChI=1S/C26H30O3/c1-16-7-9-19(28-5)15-21(16)20-10-8-17(24(27)29-6)13-22(20)23-14-18-11-12-26(23,4)25(18,2)3/h7-10,13-15,18H,11-12H2,1-6H3
InChIKeyJCSRBFYTCLBOIE-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate?
The IUPAC name of methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate (CID 91221463) is methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate.
What is the SMILES notation for methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate?
The canonical SMILES for methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate is COC(=O)c1ccc(-c2cc(OC)ccc2C)c(C2=CC3CCC2(C)C3(C)C)c1.
What is the InChIKey of methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate?
The InChIKey is JCSRBFYTCLBOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3/c1-16-7-9-19(28-5)15-21(16)20-10-8-17(24(27)29-6)13-22(20)23-14-18-11-12-26(23,4)25(18,2)3/h7-10,13-15,18H,11-12H2,1-6H3.
What are the key properties of methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate?
methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate has a molecular weight of 390.52 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methoxy-2-methylphenyl)-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)benzoate is sourced from PubChem (CID 91221463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).