methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate

C33H40O3 — CID 10413065

IUPACmethyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCC2c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C33H40O3/c1-32(2,3)23-13-17-27-28-18-14-24(33(4,5)6)21-30(28)26(29(27)20-23)10-8-9-19-36-25-15-11-22(12-16-25)31(34)35-7/h11-18,20-21,26H,8-10,19H2,1-7H3
InChIKeySRZFMLFBTROWQB-UHFFFAOYSA-N
MW484.68 g/mol
LogP8.43
Rot. Bonds7

About methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate

methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate (PubChem CID 10413065) has the molecular formula C33H40O3 and a molecular weight of 484.68 g/mol. Its IUPAC name is methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate
PubChem CID10413065
Molecular FormulaC33H40O3
Molecular Weight484.68 g/mol
Exact Mass484.30
IUPAC Namemethyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCC2c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C33H40O3/c1-32(2,3)23-13-17-27-28-18-14-24(33(4,5)6)21-30(28)26(29(27)20-23)10-8-9-19-36-25-15-11-22(12-16-25)31(34)35-7/h11-18,20-21,26H,8-10,19H2,1-7H3
InChIKeySRZFMLFBTROWQB-UHFFFAOYSA-N
XLogP8.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate with MolForge

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Related Compounds

2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid
CID 57110018
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate
CID 167351543
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate
CID 18348588
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
methyl 4-[2-(fluoroamino)ethoxy]benzoate
CID 143872134
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate?
The IUPAC name of methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate (CID 10413065) is methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate.
What is the SMILES notation for methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate?
The canonical SMILES for methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate is COC(=O)c1ccc(OCCCCC2c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1.
What is the InChIKey of methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate?
The InChIKey is SRZFMLFBTROWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O3/c1-32(2,3)23-13-17-27-28-18-14-24(33(4,5)6)21-30(28)26(29(27)20-23)10-8-9-19-36-25-15-11-22(12-16-25)31(34)35-7/h11-18,20-21,26H,8-10,19H2,1-7H3.
What are the key properties of methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate?
methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate has a molecular weight of 484.68 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate is sourced from PubChem (CID 10413065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).