ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate

C29H30O4 — CID 23445763

IUPACethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
SMILESCCCOC(Cc1ccc(OCC=C2c3ccccc3-c3ccccc32)cc1)C(=O)OCC
InChIInChI=1S/C29H30O4/c1-3-18-33-28(29(30)31-4-2)20-21-13-15-22(16-14-21)32-19-17-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-17,28H,3-4,18-20H2,1-2H3
InChIKeyYOQROAVDUZWVEQ-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.08
Rot. Bonds10

About ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate

ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate (PubChem CID 23445763) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
PubChem CID23445763
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Nameethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
SMILESCCCOC(Cc1ccc(OCC=C2c3ccccc3-c3ccccc32)cc1)C(=O)OCC
InChIInChI=1S/C29H30O4/c1-3-18-33-28(29(30)31-4-2)20-21-13-15-22(16-14-21)32-19-17-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-17,28H,3-4,18-20H2,1-2H3
InChIKeyYOQROAVDUZWVEQ-UHFFFAOYSA-N
XLogP6.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 23446036
ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
CID 23446005
3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
CID 23445778
ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
CID 23445795
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
3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 23445848
ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate
CID 23445859
3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 91063331
ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
CID 23446021
2-ethoxy-3-[4-(2-fluoren-9-ylideneethoxy)phenyl]pentanamide
CID 90967112
ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 87841499
ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate
CID 23446007

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate?
The IUPAC name of ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate (CID 23445763) is ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate.
What is the SMILES notation for ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate?
The canonical SMILES for ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate is CCCOC(Cc1ccc(OCC=C2c3ccccc3-c3ccccc32)cc1)C(=O)OCC.
What is the InChIKey of ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate?
The InChIKey is YOQROAVDUZWVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4/c1-3-18-33-28(29(30)31-4-2)20-21-13-15-22(16-14-21)32-19-17-27-25-11-7-5-9-23(25)24-10-6-8-12-26(24)27/h5-17,28H,3-4,18-20H2,1-2H3.
What are the key properties of ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate?
ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate has a molecular weight of 442.56 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate is sourced from PubChem (CID 23445763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).