ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate

C28H28O4 — CID 23445795

IUPACethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCC=C2c3ccccc3-c3ccccc32)cc1)OC
InChIInChI=1S/C28H28O4/c1-3-31-28(29)27(30-2)19-20-14-16-21(17-15-20)32-18-8-13-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-17,27H,3,8,18-19H2,1-2H3
InChIKeyLPCWYLXSJMJPLM-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.69
Rot. Bonds9

About ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate

ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate (PubChem CID 23445795) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
PubChem CID23445795
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Nameethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCC=C2c3ccccc3-c3ccccc32)cc1)OC
InChIInChI=1S/C28H28O4/c1-3-31-28(29)27(30-2)19-20-14-16-21(17-15-20)32-18-8-13-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-17,27H,3,8,18-19H2,1-2H3
InChIKeyLPCWYLXSJMJPLM-UHFFFAOYSA-N
XLogP5.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate
CID 70240865
ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
CID 23446005
ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
CID 23445763
3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
CID 23445778
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 23446036
ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
CID 23445976
ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate
CID 58822584
2-ethoxy-3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)butoxy]phenyl]propanoic acid
CID 23445858
ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate
CID 70237466
ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 54326656

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate?
The IUPAC name of ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate (CID 23445795) is ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate.
What is the SMILES notation for ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate?
The canonical SMILES for ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate is CCOC(=O)C(Cc1ccc(OCCC=C2c3ccccc3-c3ccccc32)cc1)OC.
What is the InChIKey of ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate?
The InChIKey is LPCWYLXSJMJPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4/c1-3-31-28(29)27(30-2)19-20-14-16-21(17-15-20)32-18-8-13-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-17,27H,3,8,18-19H2,1-2H3.
What are the key properties of ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate?
ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate has a molecular weight of 428.53 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate is sourced from PubChem (CID 23445795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).