phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate

C44H36O4 — CID 118345022

IUPACphenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate
SMILESO=C(CCc1ccccc1-c1ccccc1CC1(CCC(=O)Oc2ccccc2)c2ccccc2-c2ccccc21)Oc1ccccc1
InChIInChI=1S/C44H36O4/c45-42(47-34-17-3-1-4-18-34)28-27-32-15-7-9-21-36(32)37-22-10-8-16-33(37)31-44(30-29-43(46)48-35-19-5-2-6-20-35)40-25-13-11-23-38(40)39-24-12-14-26-41(39)44/h1-26H,27-31H2
InChIKeyPFRILVRZRZXTMP-UHFFFAOYSA-N
MW628.77 g/mol
LogP9.79
Rot. Bonds11

About phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate

phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate (PubChem CID 118345022) has the molecular formula C44H36O4 and a molecular weight of 628.77 g/mol. Its IUPAC name is phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate.

Molecular Properties

Compound Namephenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate
PubChem CID118345022
Molecular FormulaC44H36O4
Molecular Weight628.77 g/mol
Exact Mass628.26
IUPAC Namephenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate
SMILESO=C(CCc1ccccc1-c1ccccc1CC1(CCC(=O)Oc2ccccc2)c2ccccc2-c2ccccc21)Oc1ccccc1
InChIInChI=1S/C44H36O4/c45-42(47-34-17-3-1-4-18-34)28-27-32-15-7-9-21-36(32)37-22-10-8-16-33(37)31-44(30-29-43(46)48-35-19-5-2-6-20-35)40-25-13-11-23-38(40)39-24-12-14-26-41(39)44/h1-26H,27-31H2
InChIKeyPFRILVRZRZXTMP-UHFFFAOYSA-N
XLogP9.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[[9-(3-hydroxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propan-1-ol
CID 118345007
ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate
CID 118344995
phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate
CID 167025776
phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
CID 167025995
phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate
CID 164705527
phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 163839127
diphenyl nonanedioate
CID 18428919
CID 70464798
CID 70464798
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
phenyl 5-phenylpentanoate
CID 10944973
[9-[3-[9-(hydroxymethyl)fluoren-9-yl]propyl]fluoren-9-yl]methanol
CID 118321624
50-oxo-50-phenoxypentacontanoic acid
CID 139682644

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate?
The IUPAC name of phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate (CID 118345022) is phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate.
What is the SMILES notation for phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate?
The canonical SMILES for phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate is O=C(CCc1ccccc1-c1ccccc1CC1(CCC(=O)Oc2ccccc2)c2ccccc2-c2ccccc21)Oc1ccccc1.
What is the InChIKey of phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate?
The InChIKey is PFRILVRZRZXTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36O4/c45-42(47-34-17-3-1-4-18-34)28-27-32-15-7-9-21-36(32)37-22-10-8-16-33(37)31-44(30-29-43(46)48-35-19-5-2-6-20-35)40-25-13-11-23-38(40)39-24-12-14-26-41(39)44/h1-26H,27-31H2.
What are the key properties of phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate?
phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate has a molecular weight of 628.77 g/mol, XLogP of 9.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate is sourced from PubChem (CID 118345022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).