ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate

C38H50O2 — CID 67476761

IUPACethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccccc3C(=O)OCC)cc21
InChIInChI=1S/C38H50O2/c1-4-7-9-11-13-19-27-38(28-20-14-12-10-8-5-2)35-24-18-17-22-32(35)33-26-25-30(29-36(33)38)31-21-15-16-23-34(31)37(39)40-6-3/h15-18,21-26,29H,4-14,19-20,27-28H2,1-3H3
InChIKeyTYYISOCRWSHGKN-UHFFFAOYSA-N
MW538.82 g/mol
LogP11.30
Rot. Bonds17

About ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate

ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate (PubChem CID 67476761) has the molecular formula C38H50O2 and a molecular weight of 538.82 g/mol. Its IUPAC name is ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
PubChem CID67476761
Molecular FormulaC38H50O2
Molecular Weight538.82 g/mol
Exact Mass538.38
IUPAC Nameethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccccc3C(=O)OCC)cc21
InChIInChI=1S/C38H50O2/c1-4-7-9-11-13-19-27-38(28-20-14-12-10-8-5-2)35-24-18-17-22-32(35)33-26-25-30(29-36(33)38)31-21-15-16-23-34(31)37(39)40-6-3/h15-18,21-26,29H,4-14,19-20,27-28H2,1-3H3
InChIKeyTYYISOCRWSHGKN-UHFFFAOYSA-N
XLogP11.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(9,9-dibutyl-6-methylfluoren-2-yl)benzoate
CID 90856724
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)
CID 59270117
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate?
The IUPAC name of ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate (CID 67476761) is ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate.
What is the SMILES notation for ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate?
The canonical SMILES for ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccccc3C(=O)OCC)cc21.
What is the InChIKey of ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate?
The InChIKey is TYYISOCRWSHGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O2/c1-4-7-9-11-13-19-27-38(28-20-14-12-10-8-5-2)35-24-18-17-22-32(35)33-26-25-30(29-36(33)38)31-21-15-16-23-34(31)37(39)40-6-3/h15-18,21-26,29H,4-14,19-20,27-28H2,1-3H3.
What are the key properties of ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate?
ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate has a molecular weight of 538.82 g/mol, XLogP of 11.30, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate is sourced from PubChem (CID 67476761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).