methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate

C29H20O2 — CID 18738100

IUPACmethyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C#Cc3ccc4c(c3)-c3ccccc3C4)cc2)cc1
InChIInChI=1S/C29H20O2/c1-31-29(30)24-16-14-23(15-17-24)22-11-8-20(9-12-22)6-7-21-10-13-26-19-25-4-2-3-5-27(25)28(26)18-21/h2-5,8-18H,19H2,1H3
InChIKeyWYMXZMYBCGAWOW-UHFFFAOYSA-N
MW400.48 g/mol
LogP6.11
Rot. Bonds2

About methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate

methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate (PubChem CID 18738100) has the molecular formula C29H20O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate
PubChem CID18738100
Molecular FormulaC29H20O2
Molecular Weight400.48 g/mol
Exact Mass400.15
IUPAC Namemethyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C#Cc3ccc4c(c3)-c3ccccc3C4)cc2)cc1
InChIInChI=1S/C29H20O2/c1-31-29(30)24-16-14-23(15-17-24)22-11-8-20(9-12-22)6-7-21-10-13-26-19-25-4-2-3-5-27(25)28(26)18-21/h2-5,8-18H,19H2,1H3
InChIKeyWYMXZMYBCGAWOW-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
9H-fluorene;methyl acetate
CID 143080534
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate
CID 102492554
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
9H-fluoren-2-yl-(4-phenylphenyl)methanone
CID 91678788
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
9H-fluorene;methyl 1H-pyrazole-4-carboxylate
CID 157291728
ethane;methyl 4-[6-(9H-fluoren-1-yl)pyren-1-yl]benzoate
CID 143424103
methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate
CID 71485526

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate (CID 18738100) is methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C#Cc3ccc4c(c3)-c3ccccc3C4)cc2)cc1.
What is the InChIKey of methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate?
The InChIKey is WYMXZMYBCGAWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O2/c1-31-29(30)24-16-14-23(15-17-24)22-11-8-20(9-12-22)6-7-21-10-13-26-19-25-4-2-3-5-27(25)28(26)18-21/h2-5,8-18H,19H2,1H3.
What are the key properties of methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate?
methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate has a molecular weight of 400.48 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate is sourced from PubChem (CID 18738100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).