3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid

C28H28O4 — CID 23445848

IUPAC3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCC=C2c3cccc(C)c3-c3c(C)cccc32)cc1)C(=O)O
InChIInChI=1S/C28H28O4/c1-4-31-25(28(29)30)17-20-11-13-21(14-12-20)32-16-15-22-23-9-5-7-18(2)26(23)27-19(3)8-6-10-24(22)27/h5-15,25H,4,16-17H2,1-3H3,(H,29,30)
InChIKeyBSUCGJFKPKLIBH-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.83
Rot. Bonds8

About 3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 23445848) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID23445848
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCC=C2c3cccc(C)c3-c3c(C)cccc32)cc1)C(=O)O
InChIInChI=1S/C28H28O4/c1-4-31-25(28(29)30)17-20-11-13-21(14-12-20)32-16-15-22-23-9-5-7-18(2)26(23)27-19(3)8-6-10-24(22)27/h5-15,25H,4,16-17H2,1-3H3,(H,29,30)
InChIKeyBSUCGJFKPKLIBH-UHFFFAOYSA-N
XLogP5.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 91063331
ethyl 3-[4-[(2E)-2-(4-butoxyfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 23446036
ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
CID 23445763
2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
CID 91044572
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
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
3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
CID 23445778
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
3-[4-[(E)-5-[3-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 21102408
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid (CID 23445848) is 3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCC=C2c3cccc(C)c3-c3c(C)cccc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is BSUCGJFKPKLIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4/c1-4-31-25(28(29)30)17-20-11-13-21(14-12-20)32-16-15-22-23-9-5-7-18(2)26(23)27-19(3)8-6-10-24(22)27/h5-15,25H,4,16-17H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 428.53 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 23445848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).