methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate

C26H26O3 — CID 10452745

IUPACmethyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate
SMILESCOC(=O)c1ccccc1OCCCCCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26O3/c1-28-26(27)24-16-8-9-17-25(24)29-18-10-2-3-11-19-20-12-4-6-14-22(20)23-15-7-5-13-21(19)23/h4-9,12-17,19H,2-3,10-11,18H2,1H3
InChIKeyZRSVKRVNBKNJFY-UHFFFAOYSA-N
MW386.49 g/mol
LogP6.22
Rot. Bonds8

About methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate

methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate (PubChem CID 10452745) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate
PubChem CID10452745
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Namemethyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate
SMILESCOC(=O)c1ccccc1OCCCCCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26O3/c1-28-26(27)24-16-8-9-17-25(24)29-18-10-2-3-11-19-20-12-4-6-14-22(20)23-15-7-5-13-21(19)23/h4-9,12-17,19H,2-3,10-11,18H2,1H3
InChIKeyZRSVKRVNBKNJFY-UHFFFAOYSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 55053094
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CID 14273287
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
methyl 2-(4-methoxybut-2-enoxy)benzoate
CID 54063780
2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene
CID 101153566
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
methyl 2-[4-(2-methylquinolin-8-yl)oxybutoxy]benzoate
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butyl 2-octoxybenzoate
CID 50943104

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate?
The IUPAC name of methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate (CID 10452745) is methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate.
What is the SMILES notation for methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate?
The canonical SMILES for methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate is COC(=O)c1ccccc1OCCCCCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate?
The InChIKey is ZRSVKRVNBKNJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O3/c1-28-26(27)24-16-8-9-17-25(24)29-18-10-2-3-11-19-20-12-4-6-14-22(20)23-15-7-5-13-21(19)23/h4-9,12-17,19H,2-3,10-11,18H2,1H3.
What are the key properties of methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate?
methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate has a molecular weight of 386.49 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate is sourced from PubChem (CID 10452745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).