3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid

C31H36O4 — CID 23445946

IUPAC3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
SMILESCCCCCCCOC(Cc1ccc(OCCC2c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C31H36O4/c1-2-3-4-5-10-20-35-30(31(32)33)22-23-15-17-24(18-16-23)34-21-19-29-27-13-8-6-11-25(27)26-12-7-9-14-28(26)29/h6-9,11-18,29-30H,2-5,10,19-22H2,1H3,(H,32,33)
InChIKeyADAAKEODIDSJHH-UHFFFAOYSA-N
MW472.63 g/mol
LogP7.25
Rot. Bonds14

About 3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid

3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid (PubChem CID 23445946) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
PubChem CID23445946
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
SMILESCCCCCCCOC(Cc1ccc(OCCC2c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C31H36O4/c1-2-3-4-5-10-20-35-30(31(32)33)22-23-15-17-24(18-16-23)34-21-19-29-27-13-8-6-11-25(27)26-12-7-9-14-28(26)29/h6-9,11-18,29-30H,2-5,10,19-22H2,1H3,(H,32,33)
InChIKeyADAAKEODIDSJHH-UHFFFAOYSA-N
XLogP7.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
CID 23446021
2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid
CID 23445762
2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid
CID 57206334
ethyl 2-propoxy-3-[4-[3-(9H-xanthen-9-yl)propoxy]phenyl]propanoate
CID 23445859
ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate
CID 23446007
3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
CID 23445778
ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
CID 23446005
2-dodecoxy-3-phenoxypropanoic acid
CID 54526950
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
CID 23445976
3-(4-bromophenyl)-2-butoxypropanoic acid
CID 133245447

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid?
The IUPAC name of 3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid (CID 23445946) is 3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid?
The canonical SMILES for 3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid is CCCCCCCOC(Cc1ccc(OCCC2c3ccccc3-c3ccccc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid?
The InChIKey is ADAAKEODIDSJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4/c1-2-3-4-5-10-20-35-30(31(32)33)22-23-15-17-24(18-16-23)34-21-19-29-27-13-8-6-11-25(27)26-12-7-9-14-28(26)29/h6-9,11-18,29-30H,2-5,10,19-22H2,1H3,(H,32,33).
What are the key properties of 3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid?
3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid has a molecular weight of 472.63 g/mol, XLogP of 7.25, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid is sourced from PubChem (CID 23445946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).