ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate

C34H36O2 — CID 54174114

IUPACethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc3cc4c(cc3cc2Cc2ccccc2)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C34H36O2/c1-6-36-32(35)25-14-12-24(13-15-25)29-20-27-22-31-30(33(2,3)16-17-34(31,4)5)21-26(27)19-28(29)18-23-10-8-7-9-11-23/h7-15,19-22H,6,16-18H2,1-5H3
InChIKeyOXAZAOMVSPCAEB-UHFFFAOYSA-N
MW476.66 g/mol
LogP8.62
Rot. Bonds5

About ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate

ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate (PubChem CID 54174114) has the molecular formula C34H36O2 and a molecular weight of 476.66 g/mol. Its IUPAC name is ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
PubChem CID54174114
Molecular FormulaC34H36O2
Molecular Weight476.66 g/mol
Exact Mass476.27
IUPAC Nameethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc3cc4c(cc3cc2Cc2ccccc2)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C34H36O2/c1-6-36-32(35)25-14-12-24(13-15-25)29-20-27-22-31-30(33(2,3)16-17-34(31,4)5)21-26(27)19-28(29)18-23-10-8-7-9-11-23/h7-15,19-22H,6,16-18H2,1-5H3
InChIKeyOXAZAOMVSPCAEB-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate
CID 54506198
ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 69136065
ethyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzoate
CID 18357939
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate
CID 54363444
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758
ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 66660890
ethyl 4-[4,4-dimethyl-1-(6-methyl-3-pyridinyl)-3H-anthracen-2-yl]benzoate
CID 90899573
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate?
The IUPAC name of ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate (CID 54174114) is ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate?
The canonical SMILES for ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate is CCOC(=O)c1ccc(-c2cc3cc4c(cc3cc2Cc2ccccc2)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate?
The InChIKey is OXAZAOMVSPCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O2/c1-6-36-32(35)25-14-12-24(13-15-25)29-20-27-22-31-30(33(2,3)16-17-34(31,4)5)21-26(27)19-28(29)18-23-10-8-7-9-11-23/h7-15,19-22H,6,16-18H2,1-5H3.
What are the key properties of ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate?
ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate has a molecular weight of 476.66 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate is sourced from PubChem (CID 54174114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).