methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate

C24H30O3 — CID 142993908

IUPACmethyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(C(C)(C)C)cc3c2CCC3(C)C)cc1
InChIInChI=1S/C24H30O3/c1-23(2,3)18-13-20-19(11-12-24(20,4)5)21(14-18)27-15-16-7-9-17(10-8-16)22(25)26-6/h7-10,13-14H,11-12,15H2,1-6H3
InChIKeyVYVFMALMHZTLES-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.57
Rot. Bonds4

About methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate

methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate (PubChem CID 142993908) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate
PubChem CID142993908
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Namemethyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2cc(C(C)(C)C)cc3c2CCC3(C)C)cc1
InChIInChI=1S/C24H30O3/c1-23(2,3)18-13-20-19(11-12-24(20,4)5)21(14-18)27-15-16-7-9-17(10-8-16)22(25)26-6/h7-10,13-14H,11-12,15H2,1-6H3
InChIKeyVYVFMALMHZTLES-UHFFFAOYSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]benzoate
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methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
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methyl 4-[(4-amino-2-fluorophenoxy)methyl]benzoate
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methyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoate
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methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
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[2-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-iminoethyl] 4-methylbenzoate
CID 22301970
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate?
The IUPAC name of methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate (CID 142993908) is methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate is COC(=O)c1ccc(COc2cc(C(C)(C)C)cc3c2CCC3(C)C)cc1.
What is the InChIKey of methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate?
The InChIKey is VYVFMALMHZTLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-23(2,3)18-13-20-19(11-12-24(20,4)5)21(14-18)27-15-16-7-9-17(10-8-16)22(25)26-6/h7-10,13-14H,11-12,15H2,1-6H3.
What are the key properties of methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate?
methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate has a molecular weight of 366.50 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)oxymethyl]benzoate is sourced from PubChem (CID 142993908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).