methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate

C26H28O3 — CID 14726501

IUPACmethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2coc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C26H28O3/c1-25(2)12-13-26(3,4)22-14-19(10-11-21(22)25)23-15-20(16-29-23)17-6-8-18(9-7-17)24(27)28-5/h6-11,14-16H,12-13H2,1-5H3
InChIKeyZYZSMJNKIJZHKM-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.75
Rot. Bonds3

About methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate

methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate (PubChem CID 14726501) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate
PubChem CID14726501
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Namemethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2coc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C26H28O3/c1-25(2)12-13-26(3,4)22-14-19(10-11-21(22)25)23-15-20(16-29-23)17-6-8-18(9-7-17)24(27)28-5/h6-11,14-16H,12-13H2,1-5H3
InChIKeyZYZSMJNKIJZHKM-UHFFFAOYSA-N
XLogP6.75
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate with MolForge

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Related Compounds

4-(4-methylphenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan
CID 14726505
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
CID 14726514
methyl 4-(6,6,9,9-tetramethyl-4-oxo-7,8-dihydrobenzo[g]chromen-2-yl)benzoate
CID 14052609
methyl 4-(8-methoxy-5,5,8-trimethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 54559623
methyl 6-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]naphthalene-2-carboxylate
CID 10669381
methyl 4-(4-methoxy-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]quinolin-2-yl)benzoate
CID 10046765
methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate
CID 10622500
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate
CID 22641086
methyl 2-fluoro-4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 135239958
3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate
CID 152512297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate (CID 14726501) is methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate is COC(=O)c1ccc(-c2coc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1.
What is the InChIKey of methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate?
The InChIKey is ZYZSMJNKIJZHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-25(2)12-13-26(3,4)22-14-19(10-11-21(22)25)23-15-20(16-29-23)17-6-8-18(9-7-17)24(27)28-5/h6-11,14-16H,12-13H2,1-5H3.
What are the key properties of methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate?
methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate has a molecular weight of 388.51 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate is sourced from PubChem (CID 14726501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).