6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate

C38H45NO3 — CID 101442988

IUPAC6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc2c(c1)C(CCCC)(CCCC)c1cc(-c3ccc(C#N)cc3)ccc1-2
InChIInChI=1S/C38H45NO3/c1-5-7-21-38(22-8-6-2)35-25-31(30-15-13-29(27-39)14-16-30)17-19-33(35)34-20-18-32(26-36(34)38)41-23-11-9-10-12-24-42-37(40)28(3)4/h13-20,25-26H,3,5-12,21-24H2,1-2,4H3
InChIKeyXWSRLYRXGQFNTE-UHFFFAOYSA-N
MW563.78 g/mol
LogP9.93
Rot. Bonds16

About 6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate

6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate (PubChem CID 101442988) has the molecular formula C38H45NO3 and a molecular weight of 563.78 g/mol. Its IUPAC name is 6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate
PubChem CID101442988
Molecular FormulaC38H45NO3
Molecular Weight563.78 g/mol
Exact Mass563.34
IUPAC Name6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc2c(c1)C(CCCC)(CCCC)c1cc(-c3ccc(C#N)cc3)ccc1-2
InChIInChI=1S/C38H45NO3/c1-5-7-21-38(22-8-6-2)35-25-31(30-15-13-29(27-39)14-16-30)17-19-33(35)34-20-18-32(26-36(34)38)41-23-11-9-10-12-24-42-37(40)28(3)4/h13-20,25-26H,3,5-12,21-24H2,1-2,4H3
InChIKeyXWSRLYRXGQFNTE-UHFFFAOYSA-N
XLogP9.93
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-[4-[5-[7-[5-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl 2-methylprop-2-enoate
CID 101166959
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087
6-[4-[[4-(3-cyano-4-dodecoxyphenyl)phenyl]diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 102449853
11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 101162428
5-[(7-propoxy-9H-fluoren-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 23527521
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222
2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-2,7-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate
CID 169209798
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852

Frequently Asked Questions

What is the IUPAC name of 6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate (CID 101442988) is 6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc2c(c1)C(CCCC)(CCCC)c1cc(-c3ccc(C#N)cc3)ccc1-2.
What is the InChIKey of 6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate?
The InChIKey is XWSRLYRXGQFNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO3/c1-5-7-21-38(22-8-6-2)35-25-31(30-15-13-29(27-39)14-16-30)17-19-33(35)34-20-18-32(26-36(34)38)41-23-11-9-10-12-24-42-37(40)28(3)4/h13-20,25-26H,3,5-12,21-24H2,1-2,4H3.
What are the key properties of 6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate?
6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate has a molecular weight of 563.78 g/mol, XLogP of 9.93, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9,9-dibutyl-7-(4-cyanophenyl)fluoren-2-yl]oxyhexyl 2-methylprop-2-enoate is sourced from PubChem (CID 101442988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).