ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate

C27H27NO3 — CID 70612637

IUPACethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(NC(C)=O)c2cccc3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C27H27NO3/c1-3-31-26(30)16-13-19-11-14-20(15-12-19)27(28-18(2)29)24-10-6-9-23-22-8-5-4-7-21(22)17-25(23)24/h4-12,14-15,27H,3,13,16-17H2,1-2H3,(H,28,29)
InChIKeyZVKGWSBPNUZHLQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.98
Rot. Bonds7

About ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate

ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate (PubChem CID 70612637) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate
PubChem CID70612637
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Nameethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(NC(C)=O)c2cccc3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C27H27NO3/c1-3-31-26(30)16-13-19-11-14-20(15-12-19)27(28-18(2)29)24-10-6-9-23-22-8-5-4-7-21(22)17-25(23)24/h4-12,14-15,27H,3,13,16-17H2,1-2H3,(H,28,29)
InChIKeyZVKGWSBPNUZHLQ-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-[4-[2-[[2-(9H-fluoren-1-yl)acetyl]amino]ethyl]phenyl]heptanoate
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ethyl 3-(4-ethylsulfonylphenyl)propanoate
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ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
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ethyl 3-[4-[2-(11-acetamido-6H-benzo[c][1]benzothiepin-11-yl)ethyl]phenyl]propanoate
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ethyl 4-acetamido-4-phenylbutanoate
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ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
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ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
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ethyl 3-phenylpropanoate;propanal
CID 90891703

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate (CID 70612637) is ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate is CCOC(=O)CCc1ccc(C(NC(C)=O)c2cccc3c2Cc2ccccc2-3)cc1.
What is the InChIKey of ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate?
The InChIKey is ZVKGWSBPNUZHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-3-31-26(30)16-13-19-11-14-20(15-12-19)27(28-18(2)29)24-10-6-9-23-22-8-5-4-7-21(22)17-25(23)24/h4-12,14-15,27H,3,13,16-17H2,1-2H3,(H,28,29).
What are the key properties of ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate?
ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate has a molecular weight of 413.52 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[acetamido(9H-fluoren-1-yl)methyl]phenyl]propanoate is sourced from PubChem (CID 70612637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).