ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate

C31H36O5 — CID 23446007

IUPACethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate
SMILESCCCOc1cccc2c1-c1ccccc1C2CCOc1ccc(CC(OCC)C(=O)OCC)cc1
InChIInChI=1S/C31H36O5/c1-4-19-36-28-13-9-12-27-25(24-10-7-8-11-26(24)30(27)28)18-20-35-23-16-14-22(15-17-23)21-29(33-5-2)31(32)34-6-3/h7-17,25,29H,4-6,18-21H2,1-3H3
InChIKeyNJOSZZSJRIOFKC-UHFFFAOYSA-N
MW488.62 g/mol
LogP6.57
Rot. Bonds13

About ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate (PubChem CID 23446007) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate
PubChem CID23446007
Molecular FormulaC31H36O5
Molecular Weight488.62 g/mol
Exact Mass488.26
IUPAC Nameethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate
SMILESCCCOc1cccc2c1-c1ccccc1C2CCOc1ccc(CC(OCC)C(=O)OCC)cc1
InChIInChI=1S/C31H36O5/c1-4-19-36-28-13-9-12-27-25(24-10-7-8-11-26(24)30(27)28)18-20-35-23-16-14-22(15-17-23)21-29(33-5-2)31(32)34-6-3/h7-17,25,29H,4-6,18-21H2,1-3H3
InChIKeyNJOSZZSJRIOFKC-UHFFFAOYSA-N
XLogP6.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
CID 23446021
ethyl 3-[4-[2-(2,7-dimethoxy-9H-fluoren-9-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23445846
ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 23446036
ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate
CID 23445859
ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
CID 23445976
3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
CID 23445946
2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid
CID 23445762
ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
CID 23445763
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
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 (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate (CID 23446007) is ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate is CCCOc1cccc2c1-c1ccccc1C2CCOc1ccc(CC(OCC)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate?
The InChIKey is NJOSZZSJRIOFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O5/c1-4-19-36-28-13-9-12-27-25(24-10-7-8-11-26(24)30(27)28)18-20-35-23-16-14-22(15-17-23)21-29(33-5-2)31(32)34-6-3/h7-17,25,29H,4-6,18-21H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate has a molecular weight of 488.62 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 23446007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).