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

C30H34O4 — CID 57206334

IUPAC2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid
SMILESCCCCCCOC(C)(C(=O)O)c1ccc(OCCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H34O4/c1-3-4-5-10-20-34-30(2,29(31)32)22-15-17-23(18-16-22)33-21-19-28-26-13-8-6-11-24(26)25-12-7-9-14-27(25)28/h6-9,11-18,28H,3-5,10,19-21H2,1-2H3,(H,31,32)
InChIKeyPBUZCGHTPPXYPY-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.16
Rot. Bonds12

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

2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid (PubChem CID 57206334) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid
PubChem CID57206334
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid
SMILESCCCCCCOC(C)(C(=O)O)c1ccc(OCCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H34O4/c1-3-4-5-10-20-34-30(2,29(31)32)22-15-17-23(18-16-22)33-21-19-28-26-13-8-6-11-24(26)25-12-7-9-14-27(25)28/h6-9,11-18,28H,3-5,10,19-21H2,1-2H3,(H,31,32)
InChIKeyPBUZCGHTPPXYPY-UHFFFAOYSA-N
XLogP7.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid
CID 57110018
3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
CID 23445946
2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 70299031
ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
CID 23446021
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
3-[5-(9H-fluoren-9-yl)pentoxy]benzoic acid
CID 10406961
9-nonyl-9H-fluorene
CID 22568532
2-(4-decoxyphenyl)benzoic acid
CID 19898368
pentoxybenzene;undecane
CID 174778179
2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene
CID 101153566
4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 139680457

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid?
The IUPAC name of 2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid (CID 57206334) is 2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid.
What is the SMILES notation for 2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid?
The canonical SMILES for 2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid is CCCCCCOC(C)(C(=O)O)c1ccc(OCCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid?
The InChIKey is PBUZCGHTPPXYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-3-4-5-10-20-34-30(2,29(31)32)22-15-17-23(18-16-22)33-21-19-28-26-13-8-6-11-24(26)25-12-7-9-14-27(25)28/h6-9,11-18,28H,3-5,10,19-21H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid?
2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid has a molecular weight of 458.60 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid is sourced from PubChem (CID 57206334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).