ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate

C40H42O5 — CID 118344995

IUPACethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1-c1ccccc1CC1(CC2(CCC(=O)OCC)c3ccccc3-c3ccccc32)COC1
InChIInChI=1S/C40H42O5/c1-3-44-37(41)22-21-29-13-5-7-15-31(29)32-16-8-6-14-30(32)25-39(27-43-28-39)26-40(24-23-38(42)45-4-2)35-19-11-9-17-33(35)34-18-10-12-20-36(34)40/h5-20H,3-4,21-28H2,1-2H3
InChIKeyRNGJGNYHCHPMQP-UHFFFAOYSA-N
MW602.77 g/mol
LogP8.11
Rot. Bonds13

About ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate

ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate (PubChem CID 118344995) has the molecular formula C40H42O5 and a molecular weight of 602.77 g/mol. Its IUPAC name is ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate
PubChem CID118344995
Molecular FormulaC40H42O5
Molecular Weight602.77 g/mol
Exact Mass602.30
IUPAC Nameethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccccc1-c1ccccc1CC1(CC2(CCC(=O)OCC)c3ccccc3-c3ccccc32)COC1
InChIInChI=1S/C40H42O5/c1-3-44-37(41)22-21-29-13-5-7-15-31(29)32-16-8-6-14-30(32)25-39(27-43-28-39)26-40(24-23-38(42)45-4-2)35-19-11-9-17-33(35)34-18-10-12-20-36(34)40/h5-20H,3-4,21-28H2,1-2H3
InChIKeyRNGJGNYHCHPMQP-UHFFFAOYSA-N
XLogP8.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-(2-hydroxyphenyl)butanoate
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ethyl 3-(3-methoxy-2-methylphenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate (CID 118344995) is ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate is CCOC(=O)CCc1ccccc1-c1ccccc1CC1(CC2(CCC(=O)OCC)c3ccccc3-c3ccccc32)COC1.
What is the InChIKey of ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate?
The InChIKey is RNGJGNYHCHPMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O5/c1-3-44-37(41)22-21-29-13-5-7-15-31(29)32-16-8-6-14-30(32)25-39(27-43-28-39)26-40(24-23-38(42)45-4-2)35-19-11-9-17-33(35)34-18-10-12-20-36(34)40/h5-20H,3-4,21-28H2,1-2H3.
What are the key properties of ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate?
ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate has a molecular weight of 602.77 g/mol, XLogP of 8.11, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-[[3-[[9-(3-ethoxy-3-oxopropyl)fluoren-9-yl]methyl]oxetan-3-yl]methyl]phenyl]phenyl]propanoate is sourced from PubChem (CID 118344995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).