ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate

C27H27NO3 — CID 54566900

IUPACethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CCC2(NC=O)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H27NO3/c1-2-31-26(30)16-15-20-11-13-21(14-12-20)17-18-27(28-19-29)24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-14,19H,2,15-18H2,1H3,(H,28,29)
InChIKeyZULXFRKLUOOTHW-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.79
Rot. Bonds9

About ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate

ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate (PubChem CID 54566900) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate
PubChem CID54566900
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Nameethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CCC2(NC=O)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H27NO3/c1-2-31-26(30)16-15-20-11-13-21(14-12-20)17-18-27(28-19-29)24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-14,19H,2,15-18H2,1H3,(H,28,29)
InChIKeyZULXFRKLUOOTHW-UHFFFAOYSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate (CID 54566900) is ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate is CCOC(=O)CCc1ccc(CCC2(NC=O)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate?
The InChIKey is ZULXFRKLUOOTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-2-31-26(30)16-15-20-11-13-21(14-12-20)17-18-27(28-19-29)24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-14,19H,2,15-18H2,1H3,(H,28,29).
What are the key properties of ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate?
ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate has a molecular weight of 413.52 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(9-formamidofluoren-9-yl)ethyl]phenyl]propanoate is sourced from PubChem (CID 54566900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).