ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate

C34H40O4 — CID 23446005

IUPACethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
SMILESCCCCCCOC(Cc1ccc(OCCCC=C2c3ccccc3-c3ccccc32)cc1)C(=O)OCC
InChIInChI=1S/C34H40O4/c1-3-5-6-12-24-38-33(34(35)36-4-2)25-26-19-21-27(22-20-26)37-23-13-11-18-32-30-16-9-7-14-28(30)29-15-8-10-17-31(29)32/h7-10,14-22,33H,3-6,11-13,23-25H2,1-2H3
InChIKeyVVORAERJRKNYNU-UHFFFAOYSA-N
MW512.69 g/mol
LogP8.03
Rot. Bonds15

About ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate

ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate (PubChem CID 23446005) has the molecular formula C34H40O4 and a molecular weight of 512.69 g/mol. Its IUPAC name is ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
PubChem CID23446005
Molecular FormulaC34H40O4
Molecular Weight512.69 g/mol
Exact Mass512.29
IUPAC Nameethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
SMILESCCCCCCOC(Cc1ccc(OCCCC=C2c3ccccc3-c3ccccc32)cc1)C(=O)OCC
InChIInChI=1S/C34H40O4/c1-3-5-6-12-24-38-33(34(35)36-4-2)25-26-19-21-27(22-20-26)37-23-13-11-18-32-30-16-9-7-14-28(30)29-15-8-10-17-31(29)32/h7-10,14-22,33H,3-6,11-13,23-25H2,1-2H3
InChIKeyVVORAERJRKNYNU-UHFFFAOYSA-N
XLogP8.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 58.03
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

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-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
CID 23445763
ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
CID 23446021
ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 23446036
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
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
CID 23445946
ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate
CID 23445859
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
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 (2R)-3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 86587076

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate?
The IUPAC name of ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate (CID 23446005) is ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate.
What is the SMILES notation for ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate?
The canonical SMILES for ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate is CCCCCCOC(Cc1ccc(OCCCC=C2c3ccccc3-c3ccccc32)cc1)C(=O)OCC.
What is the InChIKey of ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate?
The InChIKey is VVORAERJRKNYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O4/c1-3-5-6-12-24-38-33(34(35)36-4-2)25-26-19-21-27(22-20-26)37-23-13-11-18-32-30-16-9-7-14-28(30)29-15-8-10-17-31(29)32/h7-10,14-22,33H,3-6,11-13,23-25H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate?
ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate has a molecular weight of 512.69 g/mol, XLogP of 8.03, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate is sourced from PubChem (CID 23446005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).