2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid

C27H28O4 — CID 57110018

IUPAC2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(C)(C(=O)O)c1ccc(OCCCCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H28O4/c1-27(30-2,26(28)29)19-14-16-20(17-15-19)31-18-8-7-13-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h3-6,9-12,14-17,25H,7-8,13,18H2,1-2H3,(H,28,29)
InChIKeyLQESVBPSHXFACQ-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.99
Rot. Bonds9

About 2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid

2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 57110018) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid
PubChem CID57110018
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(C)(C(=O)O)c1ccc(OCCCCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H28O4/c1-27(30-2,26(28)29)19-14-16-20(17-15-19)31-18-8-7-13-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h3-6,9-12,14-17,25H,7-8,13,18H2,1-2H3,(H,28,29)
InChIKeyLQESVBPSHXFACQ-UHFFFAOYSA-N
XLogP5.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.99
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-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid
CID 57206334
methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate
CID 10413065
3-[5-(9H-fluoren-9-yl)pentoxy]benzoic acid
CID 10406961
5-[2-(4-naphthalen-2-yloxybutoxy)-9H-fluoren-9-yl]pentanoic acid
CID 143490688
9H-fluoren-9-yl 3-(4-tert-butylphenoxy)propanoate
CID 7855971
methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate
CID 10452745
methyl 2-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]-2-hydroxy-2-phenylacetate
CID 122455577
2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid
CID 113235846
2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid
CID 22761096
3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
CID 23445946
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
CID 2934373
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of 2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid (CID 57110018) is 2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for 2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for 2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid is COC(C)(C(=O)O)c1ccc(OCCCCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is LQESVBPSHXFACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-27(30-2,26(28)29)19-14-16-20(17-15-19)31-18-8-7-13-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h3-6,9-12,14-17,25H,7-8,13,18H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid?
2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 416.52 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(9H-fluoren-9-yl)butoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 57110018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).