3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid

C29H30O4 — CID 23445778

IUPAC3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc(OCCCC=C2c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C29H30O4/c1-2-18-33-28(29(30)31)20-21-14-16-22(17-15-21)32-19-8-7-13-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h3-6,9-17,28H,2,7-8,18-20H2,1H3,(H,30,31)
InChIKeyKOIALYCUNXPRQV-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.38
Rot. Bonds11

About 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid

3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid (PubChem CID 23445778) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid.

Molecular Properties

Compound Name3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
PubChem CID23445778
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc(OCCCC=C2c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C29H30O4/c1-2-18-33-28(29(30)31)20-21-14-16-22(17-15-21)32-19-8-7-13-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h3-6,9-17,28H,2,7-8,18-20H2,1H3,(H,30,31)
InChIKeyKOIALYCUNXPRQV-UHFFFAOYSA-N
XLogP6.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid with MolForge

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Related Compounds

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-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
CID 23446005
ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
CID 23445763
ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
CID 23445795
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
3-[4-[2-(3-butan-2-ylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 91063331
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
CID 23445946
3-[4-[2-(4,5-dimethylfluoren-9-ylidene)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 23445848
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid?
The IUPAC name of 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid (CID 23445778) is 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid.
What is the SMILES notation for 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid?
The canonical SMILES for 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid is CCCOC(Cc1ccc(OCCCC=C2c3ccccc3-c3ccccc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid?
The InChIKey is KOIALYCUNXPRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4/c1-2-18-33-28(29(30)31)20-21-14-16-22(17-15-21)32-19-8-7-13-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h3-6,9-17,28H,2,7-8,18-20H2,1H3,(H,30,31).
What are the key properties of 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid?
3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid has a molecular weight of 442.56 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid is sourced from PubChem (CID 23445778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).